Molecule SMILES: CCNc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.1348, 1.05919, 0.83538
Dipole moment mu (Debye): 0.6426
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1404.0336
Zero-point vibrational energy (Hartree): 0.159647
Internal energy at 0 K (Hartree): -419.228478
Internal energy at 298.15 K (Hartree): -419.218902
Enthalpy at 298.15 K (Hartree): -419.217958
Free energy at 298.15 K (Hartree): -419.26366
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1827.817627835
Atomization energy at 298.15 K (kcal/mol): -1838.6948688411
Atomization enthalpy at 298.15 K (kcal/mol): -1849.363776859
Atomization free energy at 298.15 K (kcal/mol): -1700.023537458