Molecule SMILES: CC(=O)CC1COC1=O
Rotational constants A, B, C (GHz): 2.98167, 1.10708, 0.92402
Dipole moment mu (Debye): 3.4762
Isotropic polarizability alpha (Bohr^3): 68.58
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1270.7991
Zero-point vibrational energy (Hartree): 0.134264
Internal energy at 0 K (Hartree): -459.008763
Internal energy at 298.15 K (Hartree): -458.99973
Enthalpy at 298.15 K (Hartree): -458.998786
Free energy at 298.15 K (Hartree): -459.044143
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1714.4863648901
Atomization energy at 298.15 K (kcal/mol): -1723.927237795
Atomization enthalpy at 298.15 K (kcal/mol): -1733.410153803
Atomization free energy at 298.15 K (kcal/mol): -1600.291649561