Molecule SMILES: CCNc1cc(oc1)N
Rotational constants A, B, C (GHz): 6.43572, 0.75161, 0.68036
Dipole moment mu (Debye): 1.132
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.1682
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1656.8988
Zero-point vibrational energy (Hartree): 0.159621
Internal energy at 0 K (Hartree): -419.226505
Internal energy at 298.15 K (Hartree): -419.217067
Enthalpy at 298.15 K (Hartree): -419.216123
Free energy at 298.15 K (Hartree): -419.260921
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -1826.579552578
Atomization energy at 298.15 K (kcal/mol): -1837.543389826
Atomization enthalpy at 298.15 K (kcal/mol): -1848.212297844
Atomization free energy at 298.15 K (kcal/mol): -1698.304790307