Molecule SMILES: CC(CO)C1COC1=O
Rotational constants A, B, C (GHz): 2.68137, 1.10814, 0.83304
Dipole moment mu (Debye): 3.1484
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1362.7903
Zero-point vibrational energy (Hartree): 0.158183
Internal energy at 0 K (Hartree): -460.185258
Internal energy at 298.15 K (Hartree): -460.175737
Enthalpy at 298.15 K (Hartree): -460.174793
Free energy at 298.15 K (Hartree): -460.220083
Heat capacity at 298.15 K (cal/mol K): 34.017
Atomization energy at 0 K (kcal/mol): -1824.8959459311
Atomization energy at 298.15 K (kcal/mol): -1835.8076999321
Atomization enthalpy at 298.15 K (kcal/mol): -1846.4766079501
Atomization free energy at 298.15 K (kcal/mol): -1696.982001335