Molecule SMILES: CC12CC1C1C2CC1=O
Rotational constants A, B, C (GHz): 3.71772, 1.30441, 1.18458
Dipole moment mu (Debye): 3.1064
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1100.4491
Zero-point vibrational energy (Hartree): 0.158698
Internal energy at 0 K (Hartree): -385.860519
Internal energy at 298.15 K (Hartree): -385.852619
Enthalpy at 298.15 K (Hartree): -385.851675
Free energy at 298.15 K (Hartree): -385.892696
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1894.4710063061
Atomization energy at 298.15 K (kcal/mol): -1906.4012074141
Atomization enthalpy at 298.15 K (kcal/mol): -1917.070115432
Atomization free energy at 298.15 K (kcal/mol): -1765.4074652221