Molecule SMILES: CCNc1cc[nH]c1O
Rotational constants A, B, C (GHz): 3.22576, 1.00984, 0.78069
Dipole moment mu (Debye): 0.8771
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.1626
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1461.1023
Zero-point vibrational energy (Hartree): 0.159366
Internal energy at 0 K (Hartree): -419.226915
Internal energy at 298.15 K (Hartree): -419.217268
Enthalpy at 298.15 K (Hartree): -419.216324
Free energy at 298.15 K (Hartree): -419.262464
Heat capacity at 298.15 K (cal/mol K): 35.19
Atomization energy at 0 K (kcal/mol): -1826.8368312681
Atomization energy at 298.15 K (kcal/mol): -1837.669519135
Atomization enthalpy at 298.15 K (kcal/mol): -1848.338427153
Atomization free energy at 298.15 K (kcal/mol): -1699.2730366941