Molecule SMILES: CC1OC1C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.23282, 1.17734, 1.02852
Dipole moment mu (Debye): 4.3153
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1189.5399
Zero-point vibrational energy (Hartree): 0.13477
Internal energy at 0 K (Hartree): -458.969965
Internal energy at 298.15 K (Hartree): -458.961578
Enthalpy at 298.15 K (Hartree): -458.960634
Free energy at 298.15 K (Hartree): -459.003723
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1690.1402707081
Atomization energy at 298.15 K (kcal/mol): -1699.9865144271
Atomization enthalpy at 298.15 K (kcal/mol): -1709.469430435
Atomization free energy at 298.15 K (kcal/mol): -1574.927735781