Molecule SMILES: CC1=CC(CO)OCC1
Rotational constants A, B, C (GHz): 3.13455, 1.06698, 0.84484
Dipole moment mu (Debye): 2.8498
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1403.7022
Zero-point vibrational energy (Hartree): 0.18274
Internal energy at 0 K (Hartree): -424.238051
Internal energy at 298.15 K (Hartree): -424.228861
Enthalpy at 298.15 K (Hartree): -424.227916
Free energy at 298.15 K (Hartree): -424.272016
Heat capacity at 298.15 K (cal/mol K): 34.75
Atomization energy at 0 K (kcal/mol): -1994.3572614171
Atomization energy at 298.15 K (kcal/mol): -2007.2544538941
Atomization enthalpy at 298.15 K (kcal/mol): -2019.1087264131
Atomization free energy at 298.15 K (kcal/mol): -1852.7887209811