Molecule SMILES: c1cc([nH]c1)OCCO
Rotational constants A, B, C (GHz): 5.30589, 0.79618, 0.72574
Dipole moment mu (Debye): 1.3045
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.1864
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1541.1649
Zero-point vibrational energy (Hartree): 0.148317
Internal energy at 0 K (Hartree): -439.103235
Internal energy at 298.15 K (Hartree): -439.094388
Enthalpy at 298.15 K (Hartree): -439.093444
Free energy at 298.15 K (Hartree): -439.137842
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1761.4974566431
Atomization energy at 298.15 K (kcal/mol): -1771.943598966
Atomization enthalpy at 298.15 K (kcal/mol): -1782.019510979
Atomization free energy at 298.15 K (kcal/mol): -1640.080112724