Molecule SMILES: CC(=O)CC1C2COC12
Rotational constants A, B, C (GHz): 3.84007, 0.92365, 0.85722
Dipole moment mu (Debye): 2.3396
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1403.669
Zero-point vibrational energy (Hartree): 0.157351
Internal energy at 0 K (Hartree): -422.998842
Internal energy at 298.15 K (Hartree): -422.989863
Enthalpy at 298.15 K (Hartree): -422.988918
Free energy at 298.15 K (Hartree): -423.034011
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1844.5940809501
Atomization energy at 298.15 K (kcal/mol): -1855.846572338
Atomization enthalpy at 298.15 K (kcal/mol): -1866.514852847
Atomization free energy at 298.15 K (kcal/mol): -1717.1520231221