Molecule SMILES: O=COC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.82309, 0.96406, 0.94992
Dipole moment mu (Debye): 3.7618
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1256.4807
Zero-point vibrational energy (Hartree): 0.136526
Internal energy at 0 K (Hartree): -421.81102
Internal energy at 298.15 K (Hartree): -421.80355
Enthalpy at 298.15 K (Hartree): -421.802605
Free energy at 298.15 K (Hartree): -421.84401
Heat capacity at 298.15 K (cal/mol K): 28.43
Atomization energy at 0 K (kcal/mol): -1727.076705466
Atomization energy at 298.15 K (kcal/mol): -1737.499002447
Atomization enthalpy at 298.15 K (kcal/mol): -1746.981290946
Atomization free energy at 298.15 K (kcal/mol): -1611.6382672991