Molecule SMILES: CC1=CC(=O)OCOC1
Rotational constants A, B, C (GHz): 2.37642, 1.56274, 0.99845
Dipole moment mu (Debye): 5.2331
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1164.9282
Zero-point vibrational energy (Hartree): 0.136334
Internal energy at 0 K (Hartree): -458.99887
Internal energy at 298.15 K (Hartree): -458.990648
Enthalpy at 298.15 K (Hartree): -458.989704
Free energy at 298.15 K (Hartree): -459.031974
Heat capacity at 298.15 K (cal/mol K): 30.278
Atomization energy at 0 K (kcal/mol): -1708.2784183531
Atomization energy at 298.15 K (kcal/mol): -1718.2282010571
Atomization enthalpy at 298.15 K (kcal/mol): -1727.7111170651
Atomization free energy at 298.15 K (kcal/mol): -1592.65549254