Molecule SMILES: CC1OC(=O)CC1C=O
Rotational constants A, B, C (GHz): 2.61499, 1.31232, 1.00477
Dipole moment mu (Debye): 2.6682
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1176.4243
Zero-point vibrational energy (Hartree): 0.134763
Internal energy at 0 K (Hartree): -459.022221
Internal energy at 298.15 K (Hartree): -459.013575
Enthalpy at 298.15 K (Hartree): -459.012631
Free energy at 298.15 K (Hartree): -459.056381
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1722.9313810121
Atomization energy at 298.15 K (kcal/mol): -1732.6150999
Atomization enthalpy at 298.15 K (kcal/mol): -1742.0980159081
Atomization free energy at 298.15 K (kcal/mol): -1607.971104703