Molecule SMILES: OC1CC11CC(=O)C1O
Rotational constants A, B, C (GHz): 2.59332, 1.29445, 1.10591
Dipole moment mu (Debye): 3.3734
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1140.4721
Zero-point vibrational energy (Hartree): 0.133238
Internal energy at 0 K (Hartree): -458.937965
Internal energy at 298.15 K (Hartree): -458.92892
Enthalpy at 298.15 K (Hartree): -458.927976
Free energy at 298.15 K (Hartree): -458.971945
Heat capacity at 298.15 K (cal/mol K): 33.316
Atomization energy at 0 K (kcal/mol): -1670.0599827081
Atomization energy at 298.15 K (kcal/mol): -1679.4933255051
Atomization enthalpy at 298.15 K (kcal/mol): -1688.9762415131
Atomization free energy at 298.15 K (kcal/mol): -1554.9867547791