Molecule SMILES: CC1OC(=O)C1O
Rotational constants A, B, C (GHz): 4.0572, 2.63134, 1.84225
Dipole moment mu (Debye): 2.9275
Isotropic polarizability alpha (Bohr^3): 49.93
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 681.6803
Zero-point vibrational energy (Hartree): 0.100613
Internal energy at 0 K (Hartree): -381.612946
Internal energy at 298.15 K (Hartree): -381.605844
Enthalpy at 298.15 K (Hartree): -381.6049
Free energy at 298.15 K (Hartree): -381.6442
Heat capacity at 298.15 K (cal/mol K): 24.633
Atomization energy at 0 K (kcal/mol): -1274.1463568471
Atomization energy at 298.15 K (kcal/mol): -1281.243483637
Atomization enthalpy at 298.15 K (kcal/mol): -1288.355670643
Atomization free energy at 298.15 K (kcal/mol): -1188.987737966