Molecule SMILES: CNC1=NNN=CC1=N
Rotational constants A, B, C (GHz): 2.75161, 1.56389, 1.0034
Dipole moment mu (Debye): 1.2631
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.1625
Electronic spatial extent r2 (Bohr^2): 1132.9878
Zero-point vibrational energy (Hartree): 0.126812
Internal energy at 0 K (Hartree): -430.236873
Internal energy at 298.15 K (Hartree): -430.228538
Enthalpy at 298.15 K (Hartree): -430.227593
Free energy at 298.15 K (Hartree): -430.270337
Heat capacity at 298.15 K (cal/mol K): 30.349
Atomization energy at 0 K (kcal/mol): -1523.948904621
Atomization energy at 298.15 K (kcal/mol): -1532.937971046
Atomization enthalpy at 298.15 K (kcal/mol): -1541.82726354
Atomization free energy at 298.15 K (kcal/mol): -1414.464899355