Molecule SMILES: CCNc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 5.06957, 0.80601, 0.70246
Dipole moment mu (Debye): 3.3438
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 1581.6573
Zero-point vibrational energy (Hartree): 0.14869
Internal energy at 0 K (Hartree): -435.285009
Internal energy at 298.15 K (Hartree): -435.27584
Enthalpy at 298.15 K (Hartree): -435.274896
Free energy at 298.15 K (Hartree): -435.31927
Heat capacity at 298.15 K (cal/mol K): 33.669
Atomization energy at 0 K (kcal/mol): -1714.68716777
Atomization energy at 298.15 K (kcal/mol): -1724.9306246861
Atomization enthalpy at 298.15 K (kcal/mol): -1735.006536699
Atomization free energy at 298.15 K (kcal/mol): -1592.6925155711