Molecule SMILES: C1C23CC=CC12C1OC31
Rotational constants A, B, C (GHz): 3.71485, 1.65283, 1.55536
Dipole moment mu (Debye): 1.8904
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 899.0244
Zero-point vibrational energy (Hartree): 0.137185
Internal energy at 0 K (Hartree): -384.605847
Internal energy at 298.15 K (Hartree): -384.599422
Enthalpy at 298.15 K (Hartree): -384.598478
Free energy at 298.15 K (Hartree): -384.636142
Heat capacity at 298.15 K (cal/mol K): 27.353
Atomization energy at 0 K (kcal/mol): -1735.004654172
Atomization energy at 298.15 K (kcal/mol): -1746.0833255671
Atomization enthalpy at 298.15 K (kcal/mol): -1755.566241575
Atomization free energy at 298.15 K (kcal/mol): -1618.1311029221