Molecule SMILES: OC12CC1COC2=O
Rotational constants A, B, C (GHz): 2.8183, 2.7262, 1.65721
Dipole moment mu (Debye): 3.2482
Isotropic polarizability alpha (Bohr^3): 57.28
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 765.825
Zero-point vibrational energy (Hartree): 0.1077
Internal energy at 0 K (Hartree): -419.702062
Internal energy at 298.15 K (Hartree): -419.69532
Enthalpy at 298.15 K (Hartree): -419.694376
Free energy at 298.15 K (Hartree): -419.732806
Heat capacity at 298.15 K (cal/mol K): 25.602
Atomization energy at 0 K (kcal/mol): -1426.2193979431
Atomization energy at 298.15 K (kcal/mol): -1434.4316082261
Atomization enthalpy at 298.15 K (kcal/mol): -1442.136163728
Atomization free energy at 298.15 K (kcal/mol): -1331.6136310671