Molecule SMILES: ON=C1C2C3CC1C23
Rotational constants A, B, C (GHz): 5.10742, 1.68956, 1.50421
Dipole moment mu (Debye): 1.5749
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 842.9468
Zero-point vibrational energy (Hartree): 0.119582
Internal energy at 0 K (Hartree): -362.562224
Internal energy at 298.15 K (Hartree): -362.555809
Enthalpy at 298.15 K (Hartree): -362.554865
Free energy at 298.15 K (Hartree): -362.592612
Heat capacity at 298.15 K (cal/mol K): 25.493
Atomization energy at 0 K (kcal/mol): -1462.874708669
Atomization energy at 298.15 K (kcal/mol): -1472.1812946481
Atomization enthalpy at 298.15 K (kcal/mol): -1480.478846155
Atomization free energy at 298.15 K (kcal/mol): -1361.564008128