Molecule SMILES: CC(C=O)C1(O)CC1C
Rotational constants A, B, C (GHz): 1.9553, 1.41538, 1.04371
Dipole moment mu (Debye): 3.1645
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1260.196
Zero-point vibrational energy (Hartree): 0.178813
Internal energy at 0 K (Hartree): -424.223861
Internal energy at 298.15 K (Hartree): -424.213307
Enthalpy at 298.15 K (Hartree): -424.212363
Free energy at 298.15 K (Hartree): -424.259743
Heat capacity at 298.15 K (cal/mol K): 38.309
Atomization energy at 0 K (kcal/mol): -1985.4529087071
Atomization energy at 298.15 K (kcal/mol): -1997.494178908
Atomization enthalpy at 298.15 K (kcal/mol): -2009.349078936
Atomization free energy at 298.15 K (kcal/mol): -1845.087303024