Molecule SMILES: CC(O)C(C)COC=O
Rotational constants A, B, C (GHz): 3.3474, 0.74174, 0.7001
Dipole moment mu (Debye): 5.2771
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1674.8731
Zero-point vibrational energy (Hartree): 0.179246
Internal energy at 0 K (Hartree): -461.387913
Internal energy at 298.15 K (Hartree): -461.376948
Enthalpy at 298.15 K (Hartree): -461.376003
Free energy at 298.15 K (Hartree): -461.425218
Heat capacity at 298.15 K (cal/mol K): 38.279
Atomization energy at 0 K (kcal/mol): -1951.7211624121
Atomization energy at 298.15 K (kcal/mol): -1963.5038989051
Atomization enthalpy at 298.15 K (kcal/mol): -1975.3581714241
Atomization free energy at 298.15 K (kcal/mol): -1811.9924783641