Molecule SMILES: N=C1NC(NC=O)=CO1
Rotational constants A, B, C (GHz): 3.73595, 1.17708, 0.89507
Dipole moment mu (Debye): 5.8363
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 1197.2047
Zero-point vibrational energy (Hartree): 0.101882
Internal energy at 0 K (Hartree): -470.046504
Internal energy at 298.15 K (Hartree): -470.038638
Enthalpy at 298.15 K (Hartree): -470.037694
Free energy at 298.15 K (Hartree): -470.079489
Heat capacity at 298.15 K (cal/mol K): 29.044
Atomization energy at 0 K (kcal/mol): -1429.03252079
Atomization energy at 298.15 K (kcal/mol): -1436.538783448
Atomization enthalpy at 298.15 K (kcal/mol): -1444.242711441
Atomization free energy at 298.15 K (kcal/mol): -1332.723066979