Molecule SMILES: CCC1CC2OC12C=O
Rotational constants A, B, C (GHz): 3.12375, 1.08697, 0.92783
Dipole moment mu (Debye): 3.8635
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1317.5037
Zero-point vibrational energy (Hartree): 0.157071
Internal energy at 0 K (Hartree): -422.999283
Internal energy at 298.15 K (Hartree): -422.990261
Enthalpy at 298.15 K (Hartree): -422.989316
Free energy at 298.15 K (Hartree): -423.033392
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1844.8708124191
Atomization energy at 298.15 K (kcal/mol): -1856.09632092
Atomization enthalpy at 298.15 K (kcal/mol): -1866.764601429
Atomization free energy at 298.15 K (kcal/mol): -1716.7635950511