Molecule SMILES: ON=C1C=CCC1C=O
Rotational constants A, B, C (GHz): 2.52585, 1.35238, 0.9773
Dipole moment mu (Debye): 2.0358
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1181.1122
Zero-point vibrational energy (Hartree): 0.12358
Internal energy at 0 K (Hartree): -437.869845
Internal energy at 298.15 K (Hartree): -437.861534
Enthalpy at 298.15 K (Hartree): -437.86059
Free energy at 298.15 K (Hartree): -437.903401
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1615.385751047
Atomization energy at 298.15 K (kcal/mol): -1624.391132706
Atomization enthalpy at 298.15 K (kcal/mol): -1633.281052709
Atomization free energy at 298.15 K (kcal/mol): -1506.679856941