Molecule SMILES: C(C1CO1)C1=CC=CO1
Rotational constants A, B, C (GHz): 4.84472, 0.9074, 0.86316
Dipole moment mu (Debye): 1.4428
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1358.1556
Zero-point vibrational energy (Hartree): 0.136452
Internal energy at 0 K (Hartree): -421.830032
Internal energy at 298.15 K (Hartree): -421.822133
Enthalpy at 298.15 K (Hartree): -421.821189
Free energy at 298.15 K (Hartree): -421.864018
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1739.0069065741
Atomization energy at 298.15 K (kcal/mol): -1749.160002194
Atomization enthalpy at 298.15 K (kcal/mol): -1758.642918202
Atomization free energy at 298.15 K (kcal/mol): -1624.193467371