Molecule SMILES: CC12OC1CCC=C2
Rotational constants A, B, C (GHz): 3.45803, 2.02315, 1.53205
Dipole moment mu (Debye): 1.9938
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 884.6036
Zero-point vibrational energy (Hartree): 0.154574
Internal energy at 0 K (Hartree): -347.80652
Internal energy at 298.15 K (Hartree): -347.799174
Enthalpy at 298.15 K (Hartree): -347.79823
Free energy at 298.15 K (Hartree): -347.83784
Heat capacity at 298.15 K (cal/mol K): 28.613
Atomization energy at 0 K (kcal/mol): -1764.434198763
Atomization energy at 298.15 K (kcal/mol): -1775.822859604
Atomization enthalpy at 298.15 K (kcal/mol): -1785.899399126
Atomization free energy at 298.15 K (kcal/mol): -1643.960000871