Molecule SMILES: CC1C2C3C2(O)CC13C
Rotational constants A, B, C (GHz): 2.4832, 1.55032, 1.25255
Dipole moment mu (Debye): 1.1908
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1114.3173
Zero-point vibrational energy (Hartree): 0.181274
Internal energy at 0 K (Hartree): -387.046138
Internal energy at 298.15 K (Hartree): -387.037337
Enthalpy at 298.15 K (Hartree): -387.036393
Free energy at 298.15 K (Hartree): -387.078724
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -2010.605979463
Atomization energy at 298.15 K (kcal/mol): -2023.7479004501
Atomization enthalpy at 298.15 K (kcal/mol): -2035.602800478
Atomization free energy at 298.15 K (kcal/mol): -1868.4281277881