Molecule SMILES: CC1CC1C(CO)C=O
Rotational constants A, B, C (GHz): 2.07819, 1.15303, 0.85859
Dipole moment mu (Debye): 4.0262
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1418.6589
Zero-point vibrational energy (Hartree): 0.17983
Internal energy at 0 K (Hartree): -424.215894
Internal energy at 298.15 K (Hartree): -424.205456
Enthalpy at 298.15 K (Hartree): -424.204511
Free energy at 298.15 K (Hartree): -424.252112
Heat capacity at 298.15 K (cal/mol K): 37.128
Atomization energy at 0 K (kcal/mol): -1980.4535445041
Atomization energy at 298.15 K (kcal/mol): -1992.5676057491
Atomization enthalpy at 298.15 K (kcal/mol): -2004.4218782681
Atomization free energy at 298.15 K (kcal/mol): -1840.2987818451