Molecule SMILES: CC1C2C1C1C2CC1=O
Rotational constants A, B, C (GHz): 3.06888, 1.33066, 1.18468
Dipole moment mu (Debye): 2.902
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1124.3077
Zero-point vibrational energy (Hartree): 0.158962
Internal energy at 0 K (Hartree): -385.857084
Internal energy at 298.15 K (Hartree): -385.849236
Enthalpy at 298.15 K (Hartree): -385.848292
Free energy at 298.15 K (Hartree): -385.889326
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1892.3155128911
Atomization energy at 298.15 K (kcal/mol): -1904.2783444671
Atomization enthalpy at 298.15 K (kcal/mol): -1914.947252485
Atomization free energy at 298.15 K (kcal/mol): -1763.2927598921