Molecule SMILES: N=C1NC=NOC1=O
Rotational constants A, B, C (GHz): 3.4031, 2.5131, 1.44558
Dipole moment mu (Debye): 4.3374
Isotropic polarizability alpha (Bohr^3): 56.24
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 763.3071
Zero-point vibrational energy (Hartree): 0.073645
Internal energy at 0 K (Hartree): -430.719672
Internal energy at 298.15 K (Hartree): -430.713426
Enthalpy at 298.15 K (Hartree): -430.712481
Free energy at 298.15 K (Hartree): -430.750293
Heat capacity at 298.15 K (cal/mol K): 22.896
Atomization energy at 0 K (kcal/mol): -1128.133170164
Atomization energy at 298.15 K (kcal/mol): -1133.989711661
Atomization enthalpy at 298.15 K (kcal/mol): -1139.914651639
Atomization free energy at 298.15 K (kcal/mol): -1052.838365254