Molecule SMILES: O=CCC1CC2COC12
Rotational constants A, B, C (GHz): 3.59548, 1.00684, 0.96433
Dipole moment mu (Debye): 2.9979
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1281.7898
Zero-point vibrational energy (Hartree): 0.158778
Internal energy at 0 K (Hartree): -422.996938
Internal energy at 298.15 K (Hartree): -422.988498
Enthalpy at 298.15 K (Hartree): -422.987554
Free energy at 298.15 K (Hartree): -423.031613
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1843.3993038141
Atomization energy at 298.15 K (kcal/mol): -1854.9900225531
Atomization enthalpy at 298.15 K (kcal/mol): -1865.658930571
Atomization free energy at 298.15 K (kcal/mol): -1715.6472565401