Molecule SMILES: CCNc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.17858, 1.04079, 0.82512
Dipole moment mu (Debye): 2.8467
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.1836
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1412.0803
Zero-point vibrational energy (Hartree): 0.160256
Internal energy at 0 K (Hartree): -419.22741
Internal energy at 298.15 K (Hartree): -419.218166
Enthalpy at 298.15 K (Hartree): -419.217221
Free energy at 298.15 K (Hartree): -419.262152
Heat capacity at 298.15 K (cal/mol K): 34.403
Atomization energy at 0 K (kcal/mol): -1827.147448223
Atomization energy at 298.15 K (kcal/mol): -1838.233022217
Atomization enthalpy at 298.15 K (kcal/mol): -1848.901302726
Atomization free energy at 298.15 K (kcal/mol): -1699.077253886