Molecule SMILES: CN(C=N)c1cn[nH]n1
Rotational constants A, B, C (GHz): 4.32781, 1.10313, 0.88398
Dipole moment mu (Debye): 1.2602
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1244.9721
Zero-point vibrational energy (Hartree): 0.126996
Internal energy at 0 K (Hartree): -430.249715
Internal energy at 298.15 K (Hartree): -430.241443
Enthalpy at 298.15 K (Hartree): -430.240499
Free energy at 298.15 K (Hartree): -430.283286
Heat capacity at 298.15 K (cal/mol K): 29.517
Atomization energy at 0 K (kcal/mol): -1532.007375199
Atomization energy at 298.15 K (kcal/mol): -1541.035974691
Atomization enthalpy at 298.15 K (kcal/mol): -1549.925894694
Atomization free energy at 298.15 K (kcal/mol): -1422.590513396