Molecule SMILES: CNCc1ncon1
Rotational constants A, B, C (GHz): 7.44668, 1.12177, 0.9896
Dipole moment mu (Debye): 1.2516
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1143.396
Zero-point vibrational energy (Hartree): 0.119903
Internal energy at 0 K (Hartree): -395.965985
Internal energy at 298.15 K (Hartree): -395.958489
Enthalpy at 298.15 K (Hartree): -395.957544
Free energy at 298.15 K (Hartree): -395.998654
Heat capacity at 298.15 K (cal/mol K): 26.026
Atomization energy at 0 K (kcal/mol): -1418.687407416
Atomization energy at 298.15 K (kcal/mol): -1427.314401148
Atomization enthalpy at 298.15 K (kcal/mol): -1435.611325146
Atomization free energy at 298.15 K (kcal/mol): -1318.191841066