Molecule SMILES: C1C=C(CN=CO1)CO
Rotational constants A, B, C (GHz): 3.08886, 1.15999, 0.93994
Dipole moment mu (Debye): 0.9678
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1249.8711
Zero-point vibrational energy (Hartree): 0.148507
Internal energy at 0 K (Hartree): -439.074432
Internal energy at 298.15 K (Hartree): -439.065886
Enthalpy at 298.15 K (Hartree): -439.064941
Free energy at 298.15 K (Hartree): -439.108022
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1743.4233149161
Atomization energy at 298.15 K (kcal/mol): -1754.058337448
Atomization enthalpy at 298.15 K (kcal/mol): -1764.133621952
Atomization free energy at 298.15 K (kcal/mol): -1621.3677943441