Molecule SMILES: ON=C1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.58412, 1.48393, 1.26756
Dipole moment mu (Debye): 1.3009
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 992.2574
Zero-point vibrational energy (Hartree): 0.125336
Internal energy at 0 K (Hartree): -400.671537
Internal energy at 298.15 K (Hartree): -400.664633
Enthalpy at 298.15 K (Hartree): -400.663689
Free energy at 298.15 K (Hartree): -400.7027
Heat capacity at 298.15 K (cal/mol K): 28.092
Atomization energy at 0 K (kcal/mol): -1627.621549038
Atomization energy at 298.15 K (kcal/mol): -1637.510463369
Atomization enthalpy at 298.15 K (kcal/mol): -1646.4003833719
Atomization free energy at 298.15 K (kcal/mol): -1517.670049567