Molecule SMILES: CNc1ccoc1N
Rotational constants A, B, C (GHz): 3.35706, 1.81822, 1.21694
Dipole moment mu (Debye): 0.8024
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.1791
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 974.6822
Zero-point vibrational energy (Hartree): 0.131791
Internal energy at 0 K (Hartree): -379.932806
Internal energy at 298.15 K (Hartree): -379.924849
Enthalpy at 298.15 K (Hartree): -379.923905
Free energy at 298.15 K (Hartree): -379.965215
Heat capacity at 298.15 K (cal/mol K): 29.235
Atomization energy at 0 K (kcal/mol): -1546.471457649
Atomization energy at 298.15 K (kcal/mol): -1555.698349985
Atomization enthalpy at 298.15 K (kcal/mol): -1564.588897497
Atomization free energy at 298.15 K (kcal/mol): -1439.435364992