Molecule SMILES: CCOc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 6.61298, 0.79485, 0.71684
Dipole moment mu (Debye): 2.5742
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1572.5579
Zero-point vibrational energy (Hartree): 0.148313
Internal energy at 0 K (Hartree): -435.283124
Internal energy at 298.15 K (Hartree): -435.273767
Enthalpy at 298.15 K (Hartree): -435.272822
Free energy at 298.15 K (Hartree): -435.317588
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1713.504313305
Atomization energy at 298.15 K (kcal/mol): -1723.629798529
Atomization enthalpy at 298.15 K (kcal/mol): -1733.705083033
Atomization free energy at 298.15 K (kcal/mol): -1591.6370454331