Molecule SMILES: CC(=O)C1CC1(C)O
Rotational constants A, B, C (GHz): 3.45959, 1.41721, 1.29668
Dipole moment mu (Debye): 1.8063
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1032.6066
Zero-point vibrational energy (Hartree): 0.150547
Internal energy at 0 K (Hartree): -384.954188
Internal energy at 298.15 K (Hartree): -384.945074
Enthalpy at 298.15 K (Hartree): -384.94413
Free energy at 298.15 K (Hartree): -384.987687
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1720.421345012
Atomization energy at 298.15 K (kcal/mol): -1730.699942432
Atomization enthalpy at 298.15 K (kcal/mol): -1740.776481954
Atomization free energy at 298.15 K (kcal/mol): -1601.058465559