Molecule SMILES: CCNc1cc([nH]n1)O
Rotational constants A, B, C (GHz): 5.07022, 0.80503, 0.70565
Dipole moment mu (Debye): 2.3682
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1579.5159
Zero-point vibrational energy (Hartree): 0.148378
Internal energy at 0 K (Hartree): -435.281865
Internal energy at 298.15 K (Hartree): -435.272543
Enthalpy at 298.15 K (Hartree): -435.271599
Free energy at 298.15 K (Hartree): -435.316475
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1712.714279474
Atomization energy at 298.15 K (kcal/mol): -1722.861727513
Atomization enthalpy at 298.15 K (kcal/mol): -1732.937639526
Atomization free energy at 298.15 K (kcal/mol): -1590.938627916