Molecule SMILES: OC12CC3C(C1)C3C2=O
Rotational constants A, B, C (GHz): 2.61228, 2.00155, 1.59764
Dipole moment mu (Debye): 3.018
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 886.4988
Zero-point vibrational energy (Hartree): 0.138368
Internal energy at 0 K (Hartree): -421.854828
Internal energy at 298.15 K (Hartree): -421.848116
Enthalpy at 298.15 K (Hartree): -421.847172
Free energy at 298.15 K (Hartree): -421.885506
Heat capacity at 298.15 K (cal/mol K): 28.086
Atomization energy at 0 K (kcal/mol): -1754.5666197381
Atomization energy at 298.15 K (kcal/mol): -1765.464568541
Atomization enthalpy at 298.15 K (kcal/mol): -1774.947484549
Atomization free energy at 298.15 K (kcal/mol): -1637.6773807631