Molecule SMILES: CCNc1cc([nH]c1)O
Rotational constants A, B, C (GHz): 6.25123, 0.74645, 0.67351
Dipole moment mu (Debye): 0.7956
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.1612
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1655.9699
Zero-point vibrational energy (Hartree): 0.159206
Internal energy at 0 K (Hartree): -419.231292
Internal energy at 298.15 K (Hartree): -419.22158
Enthalpy at 298.15 K (Hartree): -419.220635
Free energy at 298.15 K (Hartree): -419.265928
Heat capacity at 298.15 K (cal/mol K): 35.696
Atomization energy at 0 K (kcal/mol): -1829.583438161
Atomization energy at 298.15 K (kcal/mol): -1840.3753379431
Atomization enthalpy at 298.15 K (kcal/mol): -1851.043618452
Atomization free energy at 298.15 K (kcal/mol): -1701.44672787