Molecule SMILES: OCCC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.05784, 1.05052, 0.92033
Dipole moment mu (Debye): 2.2635
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1318.1708
Zero-point vibrational energy (Hartree): 0.158826
Internal energy at 0 K (Hartree): -422.990214
Internal energy at 298.15 K (Hartree): -422.981398
Enthalpy at 298.15 K (Hartree): -422.980454
Free energy at 298.15 K (Hartree): -423.02441
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1839.1799332981
Atomization energy at 298.15 K (kcal/mol): -1850.534708653
Atomization enthalpy at 298.15 K (kcal/mol): -1861.203616671
Atomization free energy at 298.15 K (kcal/mol): -1711.1273092131