Molecule SMILES: CCNc1cc(co1)O
Rotational constants A, B, C (GHz): 6.41925, 0.76872, 0.69785
Dipole moment mu (Debye): 2.8514
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.1717
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1602.1037
Zero-point vibrational energy (Hartree): 0.147045
Internal energy at 0 K (Hartree): -439.101364
Internal energy at 298.15 K (Hartree): -439.091992
Enthalpy at 298.15 K (Hartree): -439.091048
Free energy at 298.15 K (Hartree): -439.136201
Heat capacity at 298.15 K (cal/mol K): 34.022
Atomization energy at 0 K (kcal/mol): -1760.323387304
Atomization energy at 298.15 K (kcal/mol): -1770.4400874021
Atomization enthalpy at 298.15 K (kcal/mol): -1780.515999415
Atomization free energy at 298.15 K (kcal/mol): -1639.0503704551