Molecule SMILES: CN=CNC(=O)CO
Rotational constants A, B, C (GHz): 8.70534, 0.79496, 0.73509
Dipole moment mu (Debye): 2.3786
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1494.1911
Zero-point vibrational energy (Hartree): 0.129139
Internal energy at 0 K (Hartree): -417.090028
Internal energy at 298.15 K (Hartree): -417.081048
Enthalpy at 298.15 K (Hartree): -417.080104
Free energy at 298.15 K (Hartree): -417.124202
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1508.453824884
Atomization energy at 298.15 K (kcal/mol): -1517.038148004
Atomization enthalpy at 298.15 K (kcal/mol): -1525.928695516
Atomization free energy at 298.15 K (kcal/mol): -1402.26926194