Molecule SMILES: CN1C(=N)ON=C1O
Rotational constants A, B, C (GHz): 3.48558, 2.23861, 1.37491
Dipole moment mu (Debye): 3.2592
Isotropic polarizability alpha (Bohr^3): 57.05
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 826.9604
Zero-point vibrational energy (Hartree): 0.095792
Internal energy at 0 K (Hartree): -431.914112
Internal energy at 298.15 K (Hartree): -431.906662
Enthalpy at 298.15 K (Hartree): -431.905718
Free energy at 298.15 K (Hartree): -431.946519
Heat capacity at 298.15 K (cal/mol K): 26.324
Atomization energy at 0 K (kcal/mol): -1249.80340021
Atomization energy at 298.15 K (kcal/mol): -1256.681526359
Atomization enthalpy at 298.15 K (kcal/mol): -1263.793085856
Atomization free energy at 298.15 K (kcal/mol): -1162.258364602