Molecule SMILES: CCNc1cc(co1)N
Rotational constants A, B, C (GHz): 6.33478, 0.77018, 0.69958
Dipole moment mu (Debye): 2.114
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.1652
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1630.1908
Zero-point vibrational energy (Hartree): 0.159768
Internal energy at 0 K (Hartree): -419.224664
Internal energy at 298.15 K (Hartree): -419.215201
Enthalpy at 298.15 K (Hartree): -419.214257
Free energy at 298.15 K (Hartree): -419.259507
Heat capacity at 298.15 K (cal/mol K): 34.88
Atomization energy at 0 K (kcal/mol): -1825.4243085091
Atomization energy at 298.15 K (kcal/mol): -1836.372458032
Atomization enthalpy at 298.15 K (kcal/mol): -1847.04136605
Atomization free energy at 298.15 K (kcal/mol): -1697.417492581