Molecule SMILES: CNCc1ncno1
Rotational constants A, B, C (GHz): 7.49578, 1.12562, 1.00153
Dipole moment mu (Debye): 2.1816
Isotropic polarizability alpha (Bohr^3): 63.1
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1136.1957
Zero-point vibrational energy (Hartree): 0.119992
Internal energy at 0 K (Hartree): -395.968091
Internal energy at 298.15 K (Hartree): -395.960574
Enthalpy at 298.15 K (Hartree): -395.95963
Free energy at 298.15 K (Hartree): -396.000988
Heat capacity at 298.15 K (cal/mol K): 25.933
Atomization energy at 0 K (kcal/mol): -1420.00894137
Atomization energy at 298.15 K (kcal/mol): -1428.622757413
Atomization enthalpy at 298.15 K (kcal/mol): -1436.92030892
Atomization free energy at 298.15 K (kcal/mol): -1319.656447072