Molecule SMILES: COC=NC(CO)C=O
Rotational constants A, B, C (GHz): 2.75381, 0.90447, 0.75458
Dipole moment mu (Debye): 3.88
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1536.2906
Zero-point vibrational energy (Hartree): 0.143957
Internal energy at 0 K (Hartree): -476.213073
Internal energy at 298.15 K (Hartree): -476.202627
Enthalpy at 298.15 K (Hartree): -476.201683
Free energy at 298.15 K (Hartree): -476.250214
Heat capacity at 298.15 K (cal/mol K): 34.915
Atomization energy at 0 K (kcal/mol): -1693.7459374221
Atomization energy at 298.15 K (kcal/mol): -1703.1880653451
Atomization enthalpy at 298.15 K (kcal/mol): -1713.263977358
Atomization free energy at 298.15 K (kcal/mol): -1573.6626776371