Molecule SMILES: CCc1ccc(nc1)O
Rotational constants A, B, C (GHz): 4.57041, 0.96898, 0.85669
Dipole moment mu (Debye): 1.4037
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1367.5279
Zero-point vibrational energy (Hartree): 0.14955
Internal energy at 0 K (Hartree): -402.030349
Internal energy at 298.15 K (Hartree): -402.02216
Enthalpy at 298.15 K (Hartree): -402.021216
Free energy at 298.15 K (Hartree): -402.063672
Heat capacity at 298.15 K (cal/mol K): 31.048
Atomization energy at 0 K (kcal/mol): -1852.436688432
Atomization energy at 298.15 K (kcal/mol): -1863.296359186
Atomization enthalpy at 298.15 K (kcal/mol): -1873.372271199
Atomization free energy at 298.15 K (kcal/mol): -1730.469646629