Molecule SMILES: OC12CC1C(=O)C2
Rotational constants A, B, C (GHz): 5.83122, 2.19878, 1.89626
Dipole moment mu (Debye): 4.0266
Isotropic polarizability alpha (Bohr^3): 55.15
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 667.7782
Zero-point vibrational energy (Hartree): 0.100746
Internal energy at 0 K (Hartree): -344.436348
Internal energy at 298.15 K (Hartree): -344.430001
Enthalpy at 298.15 K (Hartree): -344.429057
Free energy at 298.15 K (Hartree): -344.466377
Heat capacity at 298.15 K (cal/mol K): 23.88
Atomization energy at 0 K (kcal/mol): -1300.0053752281
Atomization energy at 298.15 K (kcal/mol): -1307.5768988221
Atomization enthalpy at 298.15 K (kcal/mol): -1314.689085828
Atomization free energy at 298.15 K (kcal/mol): -1214.334081494