Molecule SMILES: CC(CCC=O)C1CC1
Rotational constants A, B, C (GHz): 3.69485, 0.65757, 0.58709
Dipole moment mu (Debye): 2.8688
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1908.3625
Zero-point vibrational energy (Hartree): 0.203437
Internal energy at 0 K (Hartree): -388.293814
Internal energy at 298.15 K (Hartree): -388.283275
Enthalpy at 298.15 K (Hartree): -388.282331
Free energy at 298.15 K (Hartree): -388.330675
Heat capacity at 298.15 K (cal/mol K): 37.763
Atomization energy at 0 K (kcal/mol): -2165.682278633
Atomization energy at 298.15 K (kcal/mol): -2179.5106944661
Atomization enthalpy at 298.15 K (kcal/mol): -2192.551586504
Atomization free energy at 298.15 K (kcal/mol): -2012.816066161