Molecule SMILES: OC12CCC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.46478, 1.94622, 1.50583
Dipole moment mu (Debye): 3.4212
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 920.9012
Zero-point vibrational energy (Hartree): 0.138236
Internal energy at 0 K (Hartree): -459.018999
Internal energy at 298.15 K (Hartree): -459.011951
Enthalpy at 298.15 K (Hartree): -459.011006
Free energy at 298.15 K (Hartree): -459.050099
Heat capacity at 298.15 K (cal/mol K): 28.653
Atomization energy at 0 K (kcal/mol): -1720.9095470141
Atomization energy at 298.15 K (kcal/mol): -1731.5960252841
Atomization enthalpy at 298.15 K (kcal/mol): -1741.0783137831
Atomization free energy at 298.15 K (kcal/mol): -1604.029093165