Molecule SMILES: CC1=NC=NOC1=N
Rotational constants A, B, C (GHz): 3.37835, 2.41089, 1.41904
Dipole moment mu (Debye): 1.1967
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0883
HOMO-LUMO gap (Hartree): 0.171
Electronic spatial extent r2 (Bohr^2): 814.56
Zero-point vibrational energy (Hartree): 0.095589
Internal energy at 0 K (Hartree): -394.762698
Internal energy at 298.15 K (Hartree): -394.755827
Enthalpy at 298.15 K (Hartree): -394.754883
Free energy at 298.15 K (Hartree): -394.793987
Heat capacity at 298.15 K (cal/mol K): 25.004
Atomization energy at 0 K (kcal/mol): -1291.465605247
Atomization energy at 298.15 K (kcal/mol): -1298.707686616
Atomization enthalpy at 298.15 K (kcal/mol): -1305.819246113
Atomization free energy at 298.15 K (kcal/mol): -1203.475038249