Molecule SMILES: C1CC2OC3C1C3C=C2
Rotational constants A, B, C (GHz): 2.33499, 2.20679, 1.88631
Dipole moment mu (Debye): 1.2521
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 873.4294
Zero-point vibrational energy (Hartree): 0.163748
Internal energy at 0 K (Hartree): -385.894467
Internal energy at 298.15 K (Hartree): -385.888097
Enthalpy at 298.15 K (Hartree): -385.887153
Free energy at 298.15 K (Hartree): -385.924685
Heat capacity at 298.15 K (cal/mol K): 27.674
Atomization energy at 0 K (kcal/mol): -1915.7736818381
Atomization energy at 298.15 K (kcal/mol): -1928.663971716
Atomization enthalpy at 298.15 K (kcal/mol): -1939.332879734
Atomization free energy at 298.15 K (kcal/mol): -1785.480850623