Molecule SMILES: c1cnoc1NC=N
Rotational constants A, B, C (GHz): 5.92523, 1.50656, 1.20115
Dipole moment mu (Debye): 5.5158
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 929.9795
Zero-point vibrational energy (Hartree): 0.097008
Internal energy at 0 K (Hartree): -394.768122
Internal energy at 298.15 K (Hartree): -394.761219
Enthalpy at 298.15 K (Hartree): -394.760275
Free energy at 298.15 K (Hartree): -394.800184
Heat capacity at 298.15 K (cal/mol K): 24.697
Atomization energy at 0 K (kcal/mol): -1294.869214063
Atomization energy at 298.15 K (kcal/mol): -1302.091215144
Atomization enthalpy at 298.15 K (kcal/mol): -1309.202774641
Atomization free energy at 298.15 K (kcal/mol): -1207.363711522