Molecule SMILES: CC(C=O)C1CC1(C)C
Rotational constants A, B, C (GHz): 2.21739, 1.15744, 0.9228
Dipole moment mu (Debye): 2.5852
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1406.5066
Zero-point vibrational energy (Hartree): 0.202336
Internal energy at 0 K (Hartree): -388.300136
Internal energy at 298.15 K (Hartree): -388.289286
Enthalpy at 298.15 K (Hartree): -388.288342
Free energy at 298.15 K (Hartree): -388.336522
Heat capacity at 298.15 K (cal/mol K): 39.456
Atomization energy at 0 K (kcal/mol): -2169.6493905311
Atomization energy at 298.15 K (kcal/mol): -2183.282651065
Atomization enthalpy at 298.15 K (kcal/mol): -2196.323543103
Atomization free energy at 298.15 K (kcal/mol): -2016.485111284