Molecule SMILES: ON=C1CC2OC2C1O
Rotational constants A, B, C (GHz): 2.65437, 1.50005, 1.08151
Dipole moment mu (Debye): 2.0947
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1085.7245
Zero-point vibrational energy (Hartree): 0.123683
Internal energy at 0 K (Hartree): -474.964352
Internal energy at 298.15 K (Hartree): -474.956284
Enthalpy at 298.15 K (Hartree): -474.95534
Free energy at 298.15 K (Hartree): -474.997386
Heat capacity at 298.15 K (cal/mol K): 30.504
Atomization energy at 0 K (kcal/mol): -1538.0138913471
Atomization energy at 298.15 K (kcal/mol): -1547.171130184
Atomization enthalpy at 298.15 K (kcal/mol): -1556.061050187
Atomization free energy at 298.15 K (kcal/mol): -1428.724413871