Molecule SMILES: CCOc1ncc(o1)C
Rotational constants A, B, C (GHz): 5.93758, 0.83661, 0.7435
Dipole moment mu (Debye): 0.2619
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1551.5199
Zero-point vibrational energy (Hartree): 0.147157
Internal energy at 0 K (Hartree): -439.130197
Internal energy at 298.15 K (Hartree): -439.121135
Enthalpy at 298.15 K (Hartree): -439.120191
Free energy at 298.15 K (Hartree): -439.164648
Heat capacity at 298.15 K (cal/mol K): 32.16
Atomization energy at 0 K (kcal/mol): -1778.4163543011
Atomization energy at 298.15 K (kcal/mol): -1788.727582189
Atomization enthalpy at 298.15 K (kcal/mol): -1798.803494202
Atomization free energy at 298.15 K (kcal/mol): -1656.901118978