Molecule SMILES: CN1N=CC(=N)N=C1O
Rotational constants A, B, C (GHz): 3.25651, 1.48858, 1.02821
Dipole moment mu (Debye): 4.1695
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1093.9704
Zero-point vibrational energy (Hartree): 0.114361
Internal energy at 0 K (Hartree): -450.147207
Internal energy at 298.15 K (Hartree): -450.139195
Enthalpy at 298.15 K (Hartree): -450.138251
Free energy at 298.15 K (Hartree): -450.180623
Heat capacity at 298.15 K (cal/mol K): 29.038
Atomization energy at 0 K (kcal/mol): -1479.953621122
Atomization energy at 298.15 K (kcal/mol): -1488.25682021
Atomization enthalpy at 298.15 K (kcal/mol): -1496.553744208
Atomization free energy at 298.15 K (kcal/mol): -1377.177059557