Molecule SMILES: CC1COC(=O)C1C=O
Rotational constants A, B, C (GHz): 2.23833, 1.64475, 1.08534
Dipole moment mu (Debye): 3.4854
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1103.3793
Zero-point vibrational energy (Hartree): 0.135281
Internal energy at 0 K (Hartree): -459.018824
Internal energy at 298.15 K (Hartree): -459.010371
Enthalpy at 298.15 K (Hartree): -459.009427
Free energy at 298.15 K (Hartree): -459.052234
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1720.7997329391
Atomization energy at 298.15 K (kcal/mol): -1730.604561064
Atomization enthalpy at 298.15 K (kcal/mol): -1740.087477072
Atomization free energy at 298.15 K (kcal/mol): -1605.3688248801