Molecule SMILES: ON=C1CC2CC2C1O
Rotational constants A, B, C (GHz): 2.5675, 1.49476, 1.08436
Dipole moment mu (Debye): 1.5498
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1121.5041
Zero-point vibrational energy (Hartree): 0.147918
Internal energy at 0 K (Hartree): -439.041289
Internal energy at 298.15 K (Hartree): -439.033018
Enthalpy at 298.15 K (Hartree): -439.032074
Free energy at 298.15 K (Hartree): -439.074107
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1722.6257841291
Atomization energy at 298.15 K (kcal/mol): -1733.4333716361
Atomization enthalpy at 298.15 K (kcal/mol): -1743.509283649
Atomization free energy at 298.15 K (kcal/mol): -1600.0858266091