Molecule SMILES: CC(O)C1(CCO)CC1
Rotational constants A, B, C (GHz): 2.3304, 1.0265, 0.84684
Dipole moment mu (Debye): 0.6922
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1469.4934
Zero-point vibrational energy (Hartree): 0.2036
Internal energy at 0 K (Hartree): -425.406514
Internal energy at 298.15 K (Hartree): -425.395772
Enthalpy at 298.15 K (Hartree): -425.394828
Free energy at 298.15 K (Hartree): -425.442452
Heat capacity at 298.15 K (cal/mol K): 39.888
Atomization energy at 0 K (kcal/mol): -2099.7266901701
Atomization energy at 298.15 K (kcal/mol): -2113.4270941671
Atomization enthalpy at 298.15 K (kcal/mol): -2126.467986205
Atomization free energy at 298.15 K (kcal/mol): -1946.0252632191