Molecule SMILES: C1C(CC12COC2)C=O
Rotational constants A, B, C (GHz): 5.55265, 0.79271, 0.78657
Dipole moment mu (Debye): 1.2191
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1461.4227
Zero-point vibrational energy (Hartree): 0.15825
Internal energy at 0 K (Hartree): -422.998305
Internal energy at 298.15 K (Hartree): -422.989665
Enthalpy at 298.15 K (Hartree): -422.98872
Free energy at 298.15 K (Hartree): -423.032948
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1844.2571086171
Atomization energy at 298.15 K (kcal/mol): -1855.7223255561
Atomization enthalpy at 298.15 K (kcal/mol): -1866.390606065
Atomization free energy at 298.15 K (kcal/mol): -1716.484981055