Molecule SMILES: CC1OCC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.74925, 1.15172, 1.0199
Dipole moment mu (Debye): 3.0399
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1208.0647
Zero-point vibrational energy (Hartree): 0.159058
Internal energy at 0 K (Hartree): -423.039135
Internal energy at 298.15 K (Hartree): -423.03075
Enthalpy at 298.15 K (Hartree): -423.029806
Free energy at 298.15 K (Hartree): -423.072049
Heat capacity at 298.15 K (cal/mol K): 31.844
Atomization energy at 0 K (kcal/mol): -1869.8783010871
Atomization energy at 298.15 K (kcal/mol): -1881.503532821
Atomization enthalpy at 298.15 K (kcal/mol): -1892.172440839
Atomization free energy at 298.15 K (kcal/mol): -1741.0212104641