Molecule SMILES: N=CN1C=NCCC1=N
Rotational constants A, B, C (GHz): 2.63894, 1.56691, 1.02154
Dipole moment mu (Debye): 1.8842
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1133.3921
Zero-point vibrational energy (Hartree): 0.138997
Internal energy at 0 K (Hartree): -414.211737
Internal energy at 298.15 K (Hartree): -414.203925
Enthalpy at 298.15 K (Hartree): -414.202981
Free energy at 298.15 K (Hartree): -414.244339
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1656.780009741
Atomization energy at 298.15 K (kcal/mol): -1666.986443626
Atomization enthalpy at 298.15 K (kcal/mol): -1676.469359634
Atomization free energy at 298.15 K (kcal/mol): -1540.37771775