Molecule SMILES: COCC(O)C1CCC1
Rotational constants A, B, C (GHz): 2.36688, 1.0444, 0.76135
Dipole moment mu (Debye): 1.7793
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1557.0924
Zero-point vibrational energy (Hartree): 0.204339
Internal energy at 0 K (Hartree): -425.399726
Internal energy at 298.15 K (Hartree): -425.389295
Enthalpy at 298.15 K (Hartree): -425.388351
Free energy at 298.15 K (Hartree): -425.435922
Heat capacity at 298.15 K (cal/mol K): 37.532
Atomization energy at 0 K (kcal/mol): -2095.467159078
Atomization energy at 298.15 K (kcal/mol): -2109.362718374
Atomization enthalpy at 298.15 K (kcal/mol): -2122.403610412
Atomization free energy at 298.15 K (kcal/mol): -1941.9276294491