Molecule SMILES: CC(O)C1CC(=O)CO1
Rotational constants A, B, C (GHz): 3.74289, 1.00266, 0.92323
Dipole moment mu (Debye): 2.0696
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1311.6786
Zero-point vibrational energy (Hartree): 0.158022
Internal energy at 0 K (Hartree): -460.188758
Internal energy at 298.15 K (Hartree): -460.179772
Enthalpy at 298.15 K (Hartree): -460.178827
Free energy at 298.15 K (Hartree): -460.222701
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1827.0922274311
Atomization energy at 298.15 K (kcal/mol): -1838.3396987471
Atomization enthalpy at 298.15 K (kcal/mol): -1849.0079792561
Atomization free energy at 298.15 K (kcal/mol): -1698.624819897