Molecule SMILES: CC1=C(N)N=NNC1=N
Rotational constants A, B, C (GHz): 2.33654, 1.89894, 1.05519
Dipole moment mu (Debye): 1.4436
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1079.2205
Zero-point vibrational energy (Hartree): 0.125631
Internal energy at 0 K (Hartree): -430.242783
Internal energy at 298.15 K (Hartree): -430.234382
Enthalpy at 298.15 K (Hartree): -430.233438
Free energy at 298.15 K (Hartree): -430.275907
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1527.657482811
Atomization energy at 298.15 K (kcal/mol): -1536.605133642
Atomization enthalpy at 298.15 K (kcal/mol): -1545.495053645
Atomization free energy at 298.15 K (kcal/mol): -1417.960124485