Molecule SMILES: CCNc1c(onn1)C
Rotational constants A, B, C (GHz): 3.28289, 1.02335, 0.79293
Dipole moment mu (Debye): 4.3409
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1439.9736
Zero-point vibrational energy (Hartree): 0.146412
Internal energy at 0 K (Hartree): -435.248782
Internal energy at 298.15 K (Hartree): -435.239355
Enthalpy at 298.15 K (Hartree): -435.23841
Free energy at 298.15 K (Hartree): -435.284225
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1691.954399227
Atomization energy at 298.15 K (kcal/mol): -1702.035958821
Atomization enthalpy at 298.15 K (kcal/mol): -1712.111243325
Atomization free energy at 298.15 K (kcal/mol): -1570.701462666