Molecule SMILES: CC12OC3(CC1C23)C=O
Rotational constants A, B, C (GHz): 3.97087, 1.27114, 1.1407
Dipole moment mu (Debye): 2.8631
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1096.1162
Zero-point vibrational energy (Hartree): 0.133778
Internal energy at 0 K (Hartree): -421.771945
Internal energy at 298.15 K (Hartree): -421.763876
Enthalpy at 298.15 K (Hartree): -421.762931
Free energy at 298.15 K (Hartree): -421.804903
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1702.5567912911
Atomization energy at 298.15 K (kcal/mol): -1712.603210381
Atomization enthalpy at 298.15 K (kcal/mol): -1722.08549888
Atomization free energy at 298.15 K (kcal/mol): -1587.0982728361