Molecule SMILES: ON=C1C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.89867, 1.49373, 1.08042
Dipole moment mu (Debye): 2.768
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1699
Electronic spatial extent r2 (Bohr^2): 1088.4101
Zero-point vibrational energy (Hartree): 0.124388
Internal energy at 0 K (Hartree): -437.855065
Internal energy at 298.15 K (Hartree): -437.847378
Enthalpy at 298.15 K (Hartree): -437.846434
Free energy at 298.15 K (Hartree): -437.887416
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1606.1111680271
Atomization energy at 298.15 K (kcal/mol): -1615.5081153021
Atomization enthalpy at 298.15 K (kcal/mol): -1624.398035305
Atomization free energy at 298.15 K (kcal/mol): -1496.649125576