Molecule SMILES: CCc1cc(cnc1)O
Rotational constants A, B, C (GHz): 3.01334, 1.16189, 0.89806
Dipole moment mu (Debye): 3.5495
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1309.1889
Zero-point vibrational energy (Hartree): 0.149032
Internal energy at 0 K (Hartree): -402.015745
Internal energy at 298.15 K (Hartree): -402.007402
Enthalpy at 298.15 K (Hartree): -402.006458
Free energy at 298.15 K (Hartree): -402.049166
Heat capacity at 298.15 K (cal/mol K): 31.524
Atomization energy at 0 K (kcal/mol): -1843.272546996
Atomization energy at 298.15 K (kcal/mol): -1854.0355813641
Atomization enthalpy at 298.15 K (kcal/mol): -1864.111493377
Atomization free energy at 298.15 K (kcal/mol): -1721.3670010751