Molecule SMILES: CC12CC1OC2=O
Rotational constants A, B, C (GHz): 3.99683, 3.10183, 2.08404
Dipole moment mu (Debye): 4.1997
Isotropic polarizability alpha (Bohr^3): 53.67
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 633.8552
Zero-point vibrational energy (Hartree): 0.101287
Internal energy at 0 K (Hartree): -344.454717
Internal energy at 298.15 K (Hartree): -344.448462
Enthalpy at 298.15 K (Hartree): -344.447517
Free energy at 298.15 K (Hartree): -344.484701
Heat capacity at 298.15 K (cal/mol K): 22.984
Atomization energy at 0 K (kcal/mol): -1311.5320880491
Atomization energy at 298.15 K (kcal/mol): -1319.1613424711
Atomization enthalpy at 298.15 K (kcal/mol): -1326.272901968
Atomization free energy at 298.15 K (kcal/mol): -1225.83255641