Molecule SMILES: CC1(O)C2CCC12C=O
Rotational constants A, B, C (GHz): 2.24014, 1.57062, 1.16031
Dipole moment mu (Debye): 4.4219
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1123.0454
Zero-point vibrational energy (Hartree): 0.15739
Internal energy at 0 K (Hartree): -423.009132
Internal energy at 298.15 K (Hartree): -423.000133
Enthalpy at 298.15 K (Hartree): -422.999189
Free energy at 298.15 K (Hartree): -423.042326
Heat capacity at 298.15 K (cal/mol K): 34.296
Atomization energy at 0 K (kcal/mol): -1851.0511485601
Atomization energy at 298.15 K (kcal/mol): -1862.291089768
Atomization enthalpy at 298.15 K (kcal/mol): -1872.959997786
Atomization free energy at 298.15 K (kcal/mol): -1722.3697604571