Molecule SMILES: N=COCC1=NON=N1
Rotational constants A, B, C (GHz): 4.48796, 0.94044, 0.83205
Dipole moment mu (Debye): 3.3465
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.0855
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1296.364
Zero-point vibrational energy (Hartree): 0.088323
Internal energy at 0 K (Hartree): -485.991673
Internal energy at 298.15 K (Hartree): -485.983816
Enthalpy at 298.15 K (Hartree): -485.982871
Free energy at 298.15 K (Hartree): -486.026
Heat capacity at 298.15 K (cal/mol K): 26.545
Atomization energy at 0 K (kcal/mol): -1246.021403467
Atomization energy at 298.15 K (kcal/mol): -1252.644133453
Atomization enthalpy at 298.15 K (kcal/mol): -1259.754437932
Atomization free energy at 298.15 K (kcal/mol): -1156.931440701