Molecule SMILES: CNC(=NCCO)C=O
Rotational constants A, B, C (GHz): 2.45967, 0.93148, 0.69442
Dipole moment mu (Debye): 1.904
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1590.1279
Zero-point vibrational energy (Hartree): 0.157119
Internal energy at 0 K (Hartree): -456.34485
Internal energy at 298.15 K (Hartree): -456.334203
Enthalpy at 298.15 K (Hartree): -456.333258
Free energy at 298.15 K (Hartree): -456.382246
Heat capacity at 298.15 K (cal/mol K): 36.311
Atomization energy at 0 K (kcal/mol): -1764.16625242
Atomization energy at 298.15 K (kcal/mol): -1774.370803778
Atomization enthalpy at 298.15 K (kcal/mol): -1785.039084287
Atomization free energy at 298.15 K (kcal/mol): -1637.505443297