Molecule SMILES: CC1=CC2(C)OC1C2O
Rotational constants A, B, C (GHz): 2.86659, 1.44574, 1.17202
Dipole moment mu (Debye): 1.5654
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1123.1539
Zero-point vibrational energy (Hartree): 0.157947
Internal energy at 0 K (Hartree): -422.995908
Internal energy at 298.15 K (Hartree): -422.987373
Enthalpy at 298.15 K (Hartree): -422.986429
Free energy at 298.15 K (Hartree): -423.028479
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1842.7529695441
Atomization energy at 298.15 K (kcal/mol): -1854.2840749281
Atomization enthalpy at 298.15 K (kcal/mol): -1864.952982946
Atomization free energy at 298.15 K (kcal/mol): -1713.6806433341