Molecule SMILES: CC1C2C3C2C1C3O
Rotational constants A, B, C (GHz): 3.68036, 1.95048, 1.61255
Dipole moment mu (Debye): 1.8055
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 856.8114
Zero-point vibrational energy (Hartree): 0.154465
Internal energy at 0 K (Hartree): -347.748883
Internal energy at 298.15 K (Hartree): -347.741843
Enthalpy at 298.15 K (Hartree): -347.740899
Free energy at 298.15 K (Hartree): -347.779637
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1728.26646253
Atomization energy at 298.15 K (kcal/mol): -1739.8471411251
Atomization enthalpy at 298.15 K (kcal/mol): -1749.923680647
Atomization free energy at 298.15 K (kcal/mol): -1607.437094544