Molecule SMILES: CC1(CC1OC=O)C=O
Rotational constants A, B, C (GHz): 3.08609, 0.93554, 0.88192
Dipole moment mu (Debye): 2.1634
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1354.2895
Zero-point vibrational energy (Hartree): 0.132246
Internal energy at 0 K (Hartree): -458.982115
Internal energy at 298.15 K (Hartree): -458.972522
Enthalpy at 298.15 K (Hartree): -458.971578
Free energy at 298.15 K (Hartree): -459.017545
Heat capacity at 298.15 K (cal/mol K): 33.119
Atomization energy at 0 K (kcal/mol): -1697.7645050581
Atomization energy at 298.15 K (kcal/mol): -1706.8539729231
Atomization enthalpy at 298.15 K (kcal/mol): -1716.3368889311
Atomization free energy at 298.15 K (kcal/mol): -1583.601165179