Molecule SMILES: CN=C1C=C(CO1)CO
Rotational constants A, B, C (GHz): 4.53012, 0.88009, 0.74719
Dipole moment mu (Debye): 4.4651
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1503.7828
Zero-point vibrational energy (Hartree): 0.146437
Internal energy at 0 K (Hartree): -439.09814
Internal energy at 298.15 K (Hartree): -439.088603
Enthalpy at 298.15 K (Hartree): -439.087658
Free energy at 298.15 K (Hartree): -439.13446
Heat capacity at 298.15 K (cal/mol K): 32.925
Atomization energy at 0 K (kcal/mol): -1758.300298288
Atomization energy at 298.15 K (kcal/mol): -1768.313459401
Atomization enthalpy at 298.15 K (kcal/mol): -1778.388743905
Atomization free energy at 298.15 K (kcal/mol): -1637.957877286