Molecule SMILES: CC1C(C=O)C1(C)CO
Rotational constants A, B, C (GHz): 1.87259, 1.26679, 0.94894
Dipole moment mu (Debye): 2.9208
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1347.0866
Zero-point vibrational energy (Hartree): 0.179786
Internal energy at 0 K (Hartree): -424.224885
Internal energy at 298.15 K (Hartree): -424.214444
Enthalpy at 298.15 K (Hartree): -424.2135
Free energy at 298.15 K (Hartree): -424.260196
Heat capacity at 298.15 K (cal/mol K): 37.934
Atomization energy at 0 K (kcal/mol): -1986.095477923
Atomization energy at 298.15 K (kcal/mol): -1998.2076566411
Atomization enthalpy at 298.15 K (kcal/mol): -2010.0625566691
Atomization free energy at 298.15 K (kcal/mol): -1845.371564601