Molecule SMILES: c1cc(oc1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.66433, 1.29353, 1.04053
Dipole moment mu (Debye): 1.1541
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1139.6731
Zero-point vibrational energy (Hartree): 0.136128
Internal energy at 0 K (Hartree): -421.836872
Internal energy at 298.15 K (Hartree): -421.829019
Enthalpy at 298.15 K (Hartree): -421.828075
Free energy at 298.15 K (Hartree): -421.869451
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1743.2990681341
Atomization energy at 298.15 K (kcal/mol): -1753.4810291681
Atomization enthalpy at 298.15 K (kcal/mol): -1762.963945176
Atomization free energy at 298.15 K (kcal/mol): -1627.6027237681