Molecule SMILES: N=C1ON=C(NC=O)O1
Rotational constants A, B, C (GHz): 5.95884, 0.99733, 0.85434
Dipole moment mu (Debye): 3.7031
Isotropic polarizability alpha (Bohr^3): 60.96
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1226.3585
Zero-point vibrational energy (Hartree): 0.077179
Internal energy at 0 K (Hartree): -505.943316
Internal energy at 298.15 K (Hartree): -505.935792
Enthalpy at 298.15 K (Hartree): -505.934848
Free energy at 298.15 K (Hartree): -505.976194
Heat capacity at 298.15 K (cal/mol K): 26.555
Atomization energy at 0 K (kcal/mol): -1227.947889249
Atomization energy at 298.15 K (kcal/mol): -1233.891026988
Atomization enthalpy at 298.15 K (kcal/mol): -1240.408962971
Atomization free energy at 298.15 K (kcal/mol): -1144.686230075