Molecule SMILES: CCNc1c(nc[nH]1)O
Rotational constants A, B, C (GHz): 2.79262, 1.29093, 0.97685
Dipole moment mu (Debye): 1.9689
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1227.2554
Zero-point vibrational energy (Hartree): 0.149102
Internal energy at 0 K (Hartree): -435.296625
Internal energy at 298.15 K (Hartree): -435.28771
Enthalpy at 298.15 K (Hartree): -435.286766
Free energy at 298.15 K (Hartree): -435.330825
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1721.976312314
Atomization energy at 298.15 K (kcal/mol): -1732.379156516
Atomization enthalpy at 298.15 K (kcal/mol): -1742.455068529
Atomization free energy at 298.15 K (kcal/mol): -1599.943382066