Molecule SMILES: CCOc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 3.7598, 0.98458, 0.83155
Dipole moment mu (Debye): 2.8998
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.1919
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1395.7885
Zero-point vibrational energy (Hartree): 0.148692
Internal energy at 0 K (Hartree): -435.280832
Internal energy at 298.15 K (Hartree): -435.271692
Enthalpy at 298.15 K (Hartree): -435.270748
Free energy at 298.15 K (Hartree): -435.315042
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -1712.066062677
Atomization energy at 298.15 K (kcal/mol): -1722.3277173541
Atomization enthalpy at 298.15 K (kcal/mol): -1732.403629367
Atomization free energy at 298.15 K (kcal/mol): -1590.039407519