Molecule SMILES: OC12CCC1COC2=O
Rotational constants A, B, C (GHz): 2.21302, 1.92078, 1.45027
Dipole moment mu (Debye): 3.2178
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 961.6456
Zero-point vibrational energy (Hartree): 0.136945
Internal energy at 0 K (Hartree): -458.995591
Internal energy at 298.15 K (Hartree): -458.987913
Enthalpy at 298.15 K (Hartree): -458.986969
Free energy at 298.15 K (Hartree): -459.027795
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1706.2208163421
Atomization energy at 298.15 K (kcal/mol): -1716.5119639421
Atomization enthalpy at 298.15 K (kcal/mol): -1725.99487995
Atomization free energy at 298.15 K (kcal/mol): -1590.0331324291