Molecule SMILES: ON=C1CCC1O
Rotational constants A, B, C (GHz): 4.61505, 2.06552, 1.51842
Dipole moment mu (Debye): 0.9638
Isotropic polarizability alpha (Bohr^3): 57.41
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 780.2381
Zero-point vibrational energy (Hartree): 0.111986
Internal energy at 0 K (Hartree): -361.65225
Internal energy at 298.15 K (Hartree): -361.644826
Enthalpy at 298.15 K (Hartree): -361.643881
Free energy at 298.15 K (Hartree): -361.684083
Heat capacity at 298.15 K (cal/mol K): 26.249
Atomization energy at 0 K (kcal/mol): -1286.539032088
Atomization energy at 298.15 K (kcal/mol): -1294.3226537241
Atomization enthalpy at 298.15 K (kcal/mol): -1302.027209226
Atomization free energy at 298.15 K (kcal/mol): -1195.006176785