Molecule SMILES: CC1=CC2CC2(O)CC1
Rotational constants A, B, C (GHz): 3.41487, 1.20228, 1.03231
Dipole moment mu (Debye): 1.3573
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1236.1813
Zero-point vibrational energy (Hartree): 0.18304
Internal energy at 0 K (Hartree): -387.100696
Internal energy at 298.15 K (Hartree): -387.09209
Enthalpy at 298.15 K (Hartree): -387.091146
Free energy at 298.15 K (Hartree): -387.133244
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -2044.8416154851
Atomization energy at 298.15 K (kcal/mol): -2058.1059007271
Atomization enthalpy at 298.15 K (kcal/mol): -2069.960800755
Atomization free energy at 298.15 K (kcal/mol): -1902.6399184681