Molecule SMILES: CC1CC(CO)CC=C1
Rotational constants A, B, C (GHz): 3.1478, 0.99597, 0.80031
Dipole moment mu (Debye): 1.439
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1488.32
Zero-point vibrational energy (Hartree): 0.206545
Internal energy at 0 K (Hartree): -388.310354
Internal energy at 298.15 K (Hartree): -388.300851
Enthalpy at 298.15 K (Hartree): -388.299907
Free energy at 298.15 K (Hartree): -388.344471
Heat capacity at 298.15 K (cal/mol K): 36.406
Atomization energy at 0 K (kcal/mol): -2176.0612774931
Atomization energy at 298.15 K (kcal/mol): -2190.5397926501
Atomization enthalpy at 298.15 K (kcal/mol): -2203.580684688
Atomization free energy at 298.15 K (kcal/mol): -2021.4731803251