Molecule SMILES: CC1CCOC(=O)C1=O
Rotational constants A, B, C (GHz): 2.30961, 1.69602, 1.02091
Dipole moment mu (Debye): 5.7547
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0748
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1134.3085
Zero-point vibrational energy (Hartree): 0.135609
Internal energy at 0 K (Hartree): -459.015707
Internal energy at 298.15 K (Hartree): -459.007236
Enthalpy at 298.15 K (Hartree): -459.006292
Free energy at 298.15 K (Hartree): -459.049621
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -1718.8437873861
Atomization energy at 298.15 K (kcal/mol): -1728.637320349
Atomization enthalpy at 298.15 K (kcal/mol): -1738.120236357
Atomization free energy at 298.15 K (kcal/mol): -1603.729143863