Molecule SMILES: CC12OC1CC=C2
Rotational constants A, B, C (GHz): 4.96428, 2.77247, 2.16885
Dipole moment mu (Debye): 1.8071
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 647.8958
Zero-point vibrational energy (Hartree): 0.125258
Internal energy at 0 K (Hartree): -308.513516
Internal energy at 298.15 K (Hartree): -308.507357
Enthalpy at 298.15 K (Hartree): -308.506413
Free energy at 298.15 K (Hartree): -308.543051
Heat capacity at 298.15 K (cal/mol K): 24.013
Atomization energy at 0 K (kcal/mol): -1484.762222589
Atomization energy at 298.15 K (kcal/mol): -1494.229450872
Atomization enthalpy at 298.15 K (kcal/mol): -1502.527629888
Atomization free energy at 298.15 K (kcal/mol): -1385.666001309