Molecule SMILES: CC1C2C1C1CC2C1O
Rotational constants A, B, C (GHz): 3.74213, 1.19391, 1.1187
Dipole moment mu (Debye): 1.5905
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1188.2055
Zero-point vibrational energy (Hartree): 0.183997
Internal energy at 0 K (Hartree): -387.045056
Internal energy at 298.15 K (Hartree): -387.037124
Enthalpy at 298.15 K (Hartree): -387.03618
Free energy at 298.15 K (Hartree): -387.076865
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -2009.9270147251
Atomization energy at 298.15 K (kcal/mol): -2023.6142410331
Atomization enthalpy at 298.15 K (kcal/mol): -2035.469141061
Atomization free energy at 298.15 K (kcal/mol): -1867.2615885571