Molecule SMILES: CNC1=NNC(=N)N=C1
Rotational constants A, B, C (GHz): 4.99146, 1.06701, 0.88506
Dipole moment mu (Debye): 4.7052
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1281
Electronic spatial extent r2 (Bohr^2): 1269.7687
Zero-point vibrational energy (Hartree): 0.126433
Internal energy at 0 K (Hartree): -430.248343
Internal energy at 298.15 K (Hartree): -430.240062
Enthalpy at 298.15 K (Hartree): -430.239118
Free energy at 298.15 K (Hartree): -430.281663
Heat capacity at 298.15 K (cal/mol K): 30.501
Atomization energy at 0 K (kcal/mol): -1531.146432851
Atomization energy at 298.15 K (kcal/mol): -1540.169384762
Atomization enthalpy at 298.15 K (kcal/mol): -1549.059304765
Atomization free energy at 298.15 K (kcal/mol): -1421.572066289