Molecule SMILES: CC12CC3C1CC2C3=O
Rotational constants A, B, C (GHz): 2.9587, 1.64601, 1.47583
Dipole moment mu (Debye): 3.279
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 977.2866
Zero-point vibrational energy (Hartree): 0.160662
Internal energy at 0 K (Hartree): -385.882397
Internal energy at 298.15 K (Hartree): -385.87514
Enthalpy at 298.15 K (Hartree): -385.874196
Free energy at 298.15 K (Hartree): -385.913649
Heat capacity at 298.15 K (cal/mol K): 29.805
Atomization energy at 0 K (kcal/mol): -1908.1996482081
Atomization energy at 298.15 K (kcal/mol): -1920.5333376031
Atomization enthalpy at 298.15 K (kcal/mol): -1931.202245621
Atomization free energy at 298.15 K (kcal/mol): -1778.5556612991