Molecule SMILES: OC12CC1OC2C=O
Rotational constants A, B, C (GHz): 3.48862, 1.82172, 1.59517
Dipole moment mu (Debye): 3.2973
Isotropic polarizability alpha (Bohr^3): 58.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 823.9071
Zero-point vibrational energy (Hartree): 0.1048
Internal energy at 0 K (Hartree): -419.622606
Internal energy at 298.15 K (Hartree): -419.615285
Enthalpy at 298.15 K (Hartree): -419.614341
Free energy at 298.15 K (Hartree): -419.654274
Heat capacity at 298.15 K (cal/mol K): 26.892
Atomization energy at 0 K (kcal/mol): -1376.3600428391
Atomization energy at 298.15 K (kcal/mol): -1384.208925411
Atomization enthalpy at 298.15 K (kcal/mol): -1391.9134809131
Atomization free energy at 298.15 K (kcal/mol): -1282.334094279