Molecule SMILES: CCOc1ccn(n1)C
Rotational constants A, B, C (GHz): 4.39812, 0.90757, 0.7631
Dipole moment mu (Debye): 1.8203
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1517.9618
Zero-point vibrational energy (Hartree): 0.159361
Internal energy at 0 K (Hartree): -419.229432
Internal energy at 298.15 K (Hartree): -419.220063
Enthalpy at 298.15 K (Hartree): -419.219119
Free energy at 298.15 K (Hartree): -419.264721
Heat capacity at 298.15 K (cal/mol K): 33.049
Atomization energy at 0 K (kcal/mol): -1828.416271421
Atomization energy at 298.15 K (kcal/mol): -1839.42340679
Atomization enthalpy at 298.15 K (kcal/mol): -1850.092314808
Atomization free energy at 298.15 K (kcal/mol): -1700.6893245071