Molecule SMILES: CNCc1ncccn1
Rotational constants A, B, C (GHz): 3.79068, 1.0966, 0.96411
Dipole moment mu (Debye): 2.7516
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 1263.8098
Zero-point vibrational energy (Hartree): 0.150259
Internal energy at 0 K (Hartree): -398.171788
Internal energy at 298.15 K (Hartree): -398.163532
Enthalpy at 298.15 K (Hartree): -398.162587
Free energy at 298.15 K (Hartree): -398.205649
Heat capacity at 298.15 K (cal/mol K): 30.104
Atomization energy at 0 K (kcal/mol): -1780.315824044
Atomization energy at 298.15 K (kcal/mol): -1791.132824186
Atomization enthalpy at 298.15 K (kcal/mol): -1801.20810869
Atomization free energy at 298.15 K (kcal/mol): -1658.326191917