Molecule SMILES: CC(CC=O)C1CC1C
Rotational constants A, B, C (GHz): 2.84062, 0.86766, 0.72681
Dipole moment mu (Debye): 2.9266
Isotropic polarizability alpha (Bohr^3): 87.04
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1617.8948
Zero-point vibrational energy (Hartree): 0.203041
Internal energy at 0 K (Hartree): -388.295479
Internal energy at 298.15 K (Hartree): -388.284847
Enthalpy at 298.15 K (Hartree): -388.283903
Free energy at 298.15 K (Hartree): -388.332022
Heat capacity at 298.15 K (cal/mol K): 38.394
Atomization energy at 0 K (kcal/mol): -2166.7270811181
Atomization energy at 298.15 K (kcal/mol): -2180.4971386141
Atomization enthalpy at 298.15 K (kcal/mol): -2193.538030652
Atomization free energy at 298.15 K (kcal/mol): -2013.661320784