Molecule SMILES: C1C=C(CN1C=O)C=O
Rotational constants A, B, C (GHz): 4.89786, 0.90429, 0.77063
Dipole moment mu (Debye): 2.6197
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0751
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1382.9085
Zero-point vibrational energy (Hartree): 0.124249
Internal energy at 0 K (Hartree): -437.931704
Internal energy at 298.15 K (Hartree): -437.923384
Enthalpy at 298.15 K (Hartree): -437.92244
Free energy at 298.15 K (Hartree): -437.96565
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1654.2028302781
Atomization energy at 298.15 K (kcal/mol): -1663.2025643561
Atomization enthalpy at 298.15 K (kcal/mol): -1672.092484359
Atomization free energy at 298.15 K (kcal/mol): -1545.741664682