Molecule SMILES: N=C1NC=NOC1=N
Rotational constants A, B, C (GHz): 3.36597, 2.5034, 1.43565
Dipole moment mu (Debye): 2.5692
Isotropic polarizability alpha (Bohr^3): 61.18
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 781.7417
Zero-point vibrational energy (Hartree): 0.085816
Internal energy at 0 K (Hartree): -410.821531
Internal energy at 298.15 K (Hartree): -410.815086
Enthalpy at 298.15 K (Hartree): -410.814142
Free energy at 298.15 K (Hartree): -410.852414
Heat capacity at 298.15 K (cal/mol K): 23.884
Atomization energy at 0 K (kcal/mol): -1179.7796709
Atomization energy at 298.15 K (kcal/mol): -1186.39989085
Atomization enthalpy at 298.15 K (kcal/mol): -1192.918454342
Atomization free energy at 298.15 K (kcal/mol): -1097.911709215