Molecule SMILES: C1NC1C1=NOC=N1
Rotational constants A, B, C (GHz): 6.43645, 1.45805, 1.29083
Dipole moment mu (Debye): 2.0088
Isotropic polarizability alpha (Bohr^3): 59.19
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 902.3448
Zero-point vibrational energy (Hartree): 0.09759
Internal energy at 0 K (Hartree): -394.746137
Internal energy at 298.15 K (Hartree): -394.739769
Enthalpy at 298.15 K (Hartree): -394.738825
Free energy at 298.15 K (Hartree): -394.77796
Heat capacity at 298.15 K (cal/mol K): 22.649
Atomization energy at 0 K (kcal/mol): -1281.073428698
Atomization energy at 298.15 K (kcal/mol): -1288.631147094
Atomization enthalpy at 298.15 K (kcal/mol): -1295.742706591
Atomization free energy at 298.15 K (kcal/mol): -1193.417951506