Molecule SMILES: CC12OC1C(=O)C2(C)O
Rotational constants A, B, C (GHz): 2.20271, 1.71204, 1.3832
Dipole moment mu (Debye): 1.8569
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1016.8144
Zero-point vibrational energy (Hartree): 0.132081
Internal energy at 0 K (Hartree): -458.943096
Internal energy at 298.15 K (Hartree): -458.933872
Enthalpy at 298.15 K (Hartree): -458.932928
Free energy at 298.15 K (Hartree): -458.976569
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1673.2797313871
Atomization energy at 298.15 K (kcal/mol): -1682.6007500731
Atomization enthalpy at 298.15 K (kcal/mol): -1692.0836660811
Atomization free energy at 298.15 K (kcal/mol): -1557.888356395