Molecule SMILES: CC1=CCC2(O)CC12C
Rotational constants A, B, C (GHz): 2.47887, 1.60089, 1.18087
Dipole moment mu (Debye): 1.1327
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1133.1894
Zero-point vibrational energy (Hartree): 0.181207
Internal energy at 0 K (Hartree): -387.099199
Internal energy at 298.15 K (Hartree): -387.089957
Enthalpy at 298.15 K (Hartree): -387.089013
Free energy at 298.15 K (Hartree): -387.132232
Heat capacity at 298.15 K (cal/mol K): 36.195
Atomization energy at 0 K (kcal/mol): -2043.902234512
Atomization energy at 298.15 K (kcal/mol): -2056.7674240301
Atomization enthalpy at 298.15 K (kcal/mol): -2068.622324058
Atomization free energy at 298.15 K (kcal/mol): -1902.00487936