Molecule SMILES: OC1(CC11CCO1)C=O
Rotational constants A, B, C (GHz): 3.01317, 1.2289, 1.12057
Dipole moment mu (Debye): 2.6263
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1139.4931
Zero-point vibrational energy (Hartree): 0.133683
Internal energy at 0 K (Hartree): -458.933643
Internal energy at 298.15 K (Hartree): -458.92507
Enthalpy at 298.15 K (Hartree): -458.924126
Free energy at 298.15 K (Hartree): -458.967124
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1667.3478888101
Atomization energy at 298.15 K (kcal/mol): -1677.077415855
Atomization enthalpy at 298.15 K (kcal/mol): -1686.560331863
Atomization free energy at 298.15 K (kcal/mol): -1551.9615338901