Molecule SMILES: CC1=NOC(=N)NC1=N
Rotational constants A, B, C (GHz): 3.19107, 1.45566, 1.00583
Dipole moment mu (Debye): 1.5293
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1118.1563
Zero-point vibrational energy (Hartree): 0.113069
Internal energy at 0 K (Hartree): -450.122367
Internal energy at 298.15 K (Hartree): -450.114326
Enthalpy at 298.15 K (Hartree): -450.113382
Free energy at 298.15 K (Hartree): -450.155222
Heat capacity at 298.15 K (cal/mol K): 29.996
Atomization energy at 0 K (kcal/mol): -1464.366297562
Atomization energy at 298.15 K (kcal/mol): -1472.651298889
Atomization enthalpy at 298.15 K (kcal/mol): -1480.948222887
Atomization free energy at 298.15 K (kcal/mol): -1361.237703448