Molecule SMILES: OC12CC1COCC2
Rotational constants A, B, C (GHz): 3.39938, 1.94835, 1.56437
Dipole moment mu (Debye): 2.0473
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 865.7381
Zero-point vibrational energy (Hartree): 0.155198
Internal energy at 0 K (Hartree): -384.925691
Internal energy at 298.15 K (Hartree): -384.918519
Enthalpy at 298.15 K (Hartree): -384.917575
Free energy at 298.15 K (Hartree): -384.95664
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1702.539221039
Atomization energy at 298.15 K (kcal/mol): -1714.0364409371
Atomization enthalpy at 298.15 K (kcal/mol): -1724.112980459
Atomization free energy at 298.15 K (kcal/mol): -1581.5761936361