Molecule SMILES: CC(C)(C)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.81362, 1.09597, 1.02143
Dipole moment mu (Debye): 3.3666
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1308.7728
Zero-point vibrational energy (Hartree): 0.178949
Internal energy at 0 K (Hartree): -424.224133
Internal energy at 298.15 K (Hartree): -424.213771
Enthalpy at 298.15 K (Hartree): -424.212827
Free energy at 298.15 K (Hartree): -424.259764
Heat capacity at 298.15 K (cal/mol K): 37.647
Atomization energy at 0 K (kcal/mol): -1985.6235911551
Atomization energy at 298.15 K (kcal/mol): -1997.7853430841
Atomization enthalpy at 298.15 K (kcal/mol): -2009.640243112
Atomization free energy at 298.15 K (kcal/mol): -1845.1004807131