Molecule SMILES: CNc1cnoc1
Rotational constants A, B, C (GHz): 7.69837, 1.94875, 1.57531
Dipole moment mu (Debye): 4.071
Isotropic polarizability alpha (Bohr^3): 55.77
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 745.042
Zero-point vibrational energy (Hartree): 0.103085
Internal energy at 0 K (Hartree): -340.613243
Internal energy at 298.15 K (Hartree): -340.606938
Enthalpy at 298.15 K (Hartree): -340.605994
Free energy at 298.15 K (Hartree): -340.643505
Heat capacity at 298.15 K (cal/mol K): 22.754
Atomization energy at 0 K (kcal/mol): -1250.133469944
Atomization energy at 298.15 K (kcal/mol): -1257.730721407
Atomization enthalpy at 298.15 K (kcal/mol): -1264.842908413
Atomization free energy at 298.15 K (kcal/mol): -1164.248195641