Molecule SMILES: CC1=CCOC(CO)C1
Rotational constants A, B, C (GHz): 3.32957, 1.03845, 0.82432
Dipole moment mu (Debye): 2.4768
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1419.4566
Zero-point vibrational energy (Hartree): 0.182682
Internal energy at 0 K (Hartree): -424.23841
Internal energy at 298.15 K (Hartree): -424.229238
Enthalpy at 298.15 K (Hartree): -424.228294
Free energy at 298.15 K (Hartree): -424.272246
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1994.5825371481
Atomization energy at 298.15 K (kcal/mol): -2007.491024787
Atomization enthalpy at 298.15 K (kcal/mol): -2019.3459248151
Atomization free energy at 298.15 K (kcal/mol): -1852.933048051