Molecule SMILES: CC(CO)C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.48431, 0.887, 0.76218
Dipole moment mu (Debye): 2.9675
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1478.7354
Zero-point vibrational energy (Hartree): 0.157872
Internal energy at 0 K (Hartree): -460.190634
Internal energy at 298.15 K (Hartree): -460.181185
Enthalpy at 298.15 K (Hartree): -460.180241
Free energy at 298.15 K (Hartree): -460.225399
Heat capacity at 298.15 K (cal/mol K): 34.226
Atomization energy at 0 K (kcal/mol): -1828.2694343151
Atomization energy at 298.15 K (kcal/mol): -1839.2263689641
Atomization enthalpy at 298.15 K (kcal/mol): -1849.8952769821
Atomization free energy at 298.15 K (kcal/mol): -1700.317839179