Molecule SMILES: CNC1=CC(=N)NN=N1
Rotational constants A, B, C (GHz): 4.01822, 1.15399, 0.90291
Dipole moment mu (Debye): 1.9897
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.203
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1247.6218
Zero-point vibrational energy (Hartree): 0.12577
Internal energy at 0 K (Hartree): -430.227469
Internal energy at 298.15 K (Hartree): -430.219024
Enthalpy at 298.15 K (Hartree): -430.21808
Free energy at 298.15 K (Hartree): -430.261036
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1518.047809985
Atomization energy at 298.15 K (kcal/mol): -1526.96785042
Atomization enthalpy at 298.15 K (kcal/mol): -1535.857770423
Atomization free energy at 298.15 K (kcal/mol): -1408.628438146