Molecule SMILES: CC1(C)C(C=O)C1(C)O
Rotational constants A, B, C (GHz): 1.91571, 1.29753, 1.12941
Dipole moment mu (Debye): 2.8461
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1257.6989
Zero-point vibrational energy (Hartree): 0.178418
Internal energy at 0 K (Hartree): -424.231323
Internal energy at 298.15 K (Hartree): -424.220783
Enthalpy at 298.15 K (Hartree): -424.219839
Free energy at 298.15 K (Hartree): -424.266037
Heat capacity at 298.15 K (cal/mol K): 39.257
Atomization energy at 0 K (kcal/mol): -1990.135380865
Atomization energy at 298.15 K (kcal/mol): -2002.185436192
Atomization enthalpy at 298.15 K (kcal/mol): -2014.04033622
Atomization free energy at 298.15 K (kcal/mol): -1849.03684467