Molecule SMILES: CNc1cc(oc1)NC
Rotational constants A, B, C (GHz): 6.00334, 0.83637, 0.74976
Dipole moment mu (Debye): 1.9657
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.1646
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1540.4866
Zero-point vibrational energy (Hartree): 0.159576
Internal energy at 0 K (Hartree): -419.215824
Internal energy at 298.15 K (Hartree): -419.206289
Enthalpy at 298.15 K (Hartree): -419.205345
Free energy at 298.15 K (Hartree): -419.250485
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -1819.877128949
Atomization energy at 298.15 K (kcal/mol): -1830.7800978241
Atomization enthalpy at 298.15 K (kcal/mol): -1841.449005842
Atomization free energy at 298.15 K (kcal/mol): -1691.7561063831