Molecule SMILES: ON=C1CC2(CC2)C1O
Rotational constants A, B, C (GHz): 3.03432, 1.15085, 0.93427
Dipole moment mu (Debye): 1.5225
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1264.8227
Zero-point vibrational energy (Hartree): 0.145977
Internal energy at 0 K (Hartree): -439.009978
Internal energy at 298.15 K (Hartree): -439.001057
Enthalpy at 298.15 K (Hartree): -439.000113
Free energy at 298.15 K (Hartree): -439.043686
Heat capacity at 298.15 K (cal/mol K): 33.732
Atomization energy at 0 K (kcal/mol): -1702.97784983
Atomization energy at 298.15 K (kcal/mol): -1713.3775564871
Atomization enthalpy at 298.15 K (kcal/mol): -1723.4534685
Atomization free energy at 298.15 K (kcal/mol): -1580.99637532