Molecule SMILES: C1OC2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.45569, 2.86354, 2.24151
Dipole moment mu (Debye): 1.3541
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 679.4975
Zero-point vibrational energy (Hartree): 0.13385
Internal energy at 0 K (Hartree): -346.590972
Internal energy at 298.15 K (Hartree): -346.585523
Enthalpy at 298.15 K (Hartree): -346.584578
Free energy at 298.15 K (Hartree): -346.620141
Heat capacity at 298.15 K (cal/mol K): 23.125
Atomization energy at 0 K (kcal/mol): -1629.5185087451
Atomization energy at 298.15 K (kcal/mol): -1640.320448671
Atomization enthalpy at 298.15 K (kcal/mol): -1649.210368674
Atomization free energy at 298.15 K (kcal/mol): -1521.065500766