Molecule SMILES: CC1(CC(CO)C1)C=O
Rotational constants A, B, C (GHz): 3.73321, 0.82889, 0.79278
Dipole moment mu (Debye): 3.7772
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1513.0583
Zero-point vibrational energy (Hartree): 0.180118
Internal energy at 0 K (Hartree): -424.22459
Internal energy at 298.15 K (Hartree): -424.214539
Enthalpy at 298.15 K (Hartree): -424.213594
Free energy at 298.15 K (Hartree): -424.260013
Heat capacity at 298.15 K (cal/mol K): 36.546
Atomization energy at 0 K (kcal/mol): -1985.910362768
Atomization energy at 298.15 K (kcal/mol): -1998.2672699961
Atomization enthalpy at 298.15 K (kcal/mol): -2010.121542515
Atomization free energy at 298.15 K (kcal/mol): -1845.2567304541