Molecule SMILES: CC1(CC1)C=O
Rotational constants A, B, C (GHz): 5.91437, 3.00538, 2.3965
Dipole moment mu (Debye): 2.9392
Isotropic polarizability alpha (Bohr^3): 54.61
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 572.0979
Zero-point vibrational energy (Hartree): 0.118497
Internal energy at 0 K (Hartree): -270.439135
Internal energy at 298.15 K (Hartree): -270.432679
Enthalpy at 298.15 K (Hartree): -270.431735
Free energy at 298.15 K (Hartree): -270.468877
Heat capacity at 298.15 K (cal/mol K): 23.265
Atomization energy at 0 K (kcal/mol): -1341.935526608
Atomization energy at 298.15 K (kcal/mol): -1350.327204465
Atomization enthalpy at 298.15 K (kcal/mol): -1358.033014985
Atomization free energy at 298.15 K (kcal/mol): -1252.096318096