Molecule SMILES: CCOc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.13915, 1.10128, 0.85778
Dipole moment mu (Debye): 3.0408
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1356.5381
Zero-point vibrational energy (Hartree): 0.14694
Internal energy at 0 K (Hartree): -439.103833
Internal energy at 298.15 K (Hartree): -439.094505
Enthalpy at 298.15 K (Hartree): -439.093561
Free energy at 298.15 K (Hartree): -439.138643
Heat capacity at 298.15 K (cal/mol K): 34.045
Atomization energy at 0 K (kcal/mol): -1761.8727070251
Atomization energy at 298.15 K (kcal/mol): -1772.017017519
Atomization enthalpy at 298.15 K (kcal/mol): -1782.092929532
Atomization free energy at 298.15 K (kcal/mol): -1640.5827474331