Molecule SMILES: CNc1ncno1
Rotational constants A, B, C (GHz): 7.96841, 2.14392, 1.71102
Dipole moment mu (Debye): 3.4272
Isotropic polarizability alpha (Bohr^3): 52.47
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 691.0178
Zero-point vibrational energy (Hartree): 0.091696
Internal energy at 0 K (Hartree): -356.696744
Internal energy at 298.15 K (Hartree): -356.690383
Enthalpy at 298.15 K (Hartree): -356.689439
Free energy at 298.15 K (Hartree): -356.727281
Heat capacity at 298.15 K (cal/mol K): 21.796
Atomization energy at 0 K (kcal/mol): -1153.926927609
Atomization energy at 298.15 K (kcal/mol): -1160.599858315
Atomization enthalpy at 298.15 K (kcal/mol): -1167.119049316
Atomization free energy at 298.15 K (kcal/mol): -1074.591592248