Molecule SMILES: CCOC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 4.65632, 0.8679, 0.81388
Dipole moment mu (Debye): 3.8332
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1455.2461
Zero-point vibrational energy (Hartree): 0.157217
Internal energy at 0 K (Hartree): -423.009605
Internal energy at 298.15 K (Hartree): -423.000589
Enthalpy at 298.15 K (Hartree): -422.999644
Free energy at 298.15 K (Hartree): -423.044167
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1851.3479603171
Atomization energy at 298.15 K (kcal/mol): -1862.577233872
Atomization enthalpy at 298.15 K (kcal/mol): -1873.245514381
Atomization free energy at 298.15 K (kcal/mol): -1723.5250045261