Molecule SMILES: CCOc1ccccn1
Rotational constants A, B, C (GHz): 5.02392, 0.95924, 0.81361
Dipole moment mu (Debye): 0.4893
Isotropic polarizability alpha (Bohr^3): 83.37
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1411.8444
Zero-point vibrational energy (Hartree): 0.1494
Internal energy at 0 K (Hartree): -402.018698
Internal energy at 298.15 K (Hartree): -402.010568
Enthalpy at 298.15 K (Hartree): -402.009623
Free energy at 298.15 K (Hartree): -402.05195
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1845.125581073
Atomization energy at 298.15 K (kcal/mol): -1856.022274858
Atomization enthalpy at 298.15 K (kcal/mol): -1866.097559362
Atomization free energy at 298.15 K (kcal/mol): -1723.113986131