Molecule SMILES: CN1N=CN=C1C1CN1
Rotational constants A, B, C (GHz): 3.18556, 1.35987, 1.02866
Dipole moment mu (Debye): 2.5646
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1149.3542
Zero-point vibrational energy (Hartree): 0.138963
Internal energy at 0 K (Hartree): -414.188659
Internal energy at 298.15 K (Hartree): -414.180556
Enthalpy at 298.15 K (Hartree): -414.179612
Free energy at 298.15 K (Hartree): -414.222526
Heat capacity at 298.15 K (cal/mol K): 28.79
Atomization energy at 0 K (kcal/mol): -1642.298357039
Atomization energy at 298.15 K (kcal/mol): -1652.322185805
Atomization enthalpy at 298.15 K (kcal/mol): -1661.805101813
Atomization free energy at 298.15 K (kcal/mol): -1526.689863933