Molecule SMILES: ON=C1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.03411, 1.5013, 1.44245
Dipole moment mu (Debye): 1.0632
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 968.5375
Zero-point vibrational energy (Hartree): 0.125464
Internal energy at 0 K (Hartree): -400.686592
Internal energy at 298.15 K (Hartree): -400.67961
Enthalpy at 298.15 K (Hartree): -400.678665
Free energy at 298.15 K (Hartree): -400.7177
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1637.068697033
Atomization energy at 298.15 K (kcal/mol): -1646.908665662
Atomization enthalpy at 298.15 K (kcal/mol): -1655.797958156
Atomization free energy at 298.15 K (kcal/mol): -1527.082684567