Molecule SMILES: CC12CC1COC2C=O
Rotational constants A, B, C (GHz): 2.31694, 1.63843, 1.23799
Dipole moment mu (Debye): 3.8612
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1080.3186
Zero-point vibrational energy (Hartree): 0.158452
Internal energy at 0 K (Hartree): -423.027664
Internal energy at 298.15 K (Hartree): -423.019148
Enthalpy at 298.15 K (Hartree): -423.018204
Free energy at 298.15 K (Hartree): -423.060908
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1862.6801453481
Atomization energy at 298.15 K (kcal/mol): -1874.223173403
Atomization enthalpy at 298.15 K (kcal/mol): -1884.8920814211
Atomization free energy at 298.15 K (kcal/mol): -1734.030132695