Molecule SMILES: O=COC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.48553, 0.95549, 0.93275
Dipole moment mu (Debye): 4.1416
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1303.7717
Zero-point vibrational energy (Hartree): 0.161021
Internal energy at 0 K (Hartree): -423.041447
Internal energy at 298.15 K (Hartree): -423.033774
Enthalpy at 298.15 K (Hartree): -423.03283
Free energy at 298.15 K (Hartree): -423.074562
Heat capacity at 298.15 K (cal/mol K): 29.401
Atomization energy at 0 K (kcal/mol): -1871.3291018951
Atomization energy at 298.15 K (kcal/mol): -1883.401120037
Atomization enthalpy at 298.15 K (kcal/mol): -1894.070028055
Atomization free energy at 298.15 K (kcal/mol): -1742.598140581