Molecule SMILES: COCC(C)(O)C1CO1
Rotational constants A, B, C (GHz): 2.55046, 1.07954, 0.94769
Dipole moment mu (Debye): 1.143
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1365.8936
Zero-point vibrational energy (Hartree): 0.179442
Internal energy at 0 K (Hartree): -461.330202
Internal energy at 298.15 K (Hartree): -461.319924
Enthalpy at 298.15 K (Hartree): -461.318979
Free energy at 298.15 K (Hartree): -461.365516
Heat capacity at 298.15 K (cal/mol K): 37.372
Atomization energy at 0 K (kcal/mol): -1915.5069905131
Atomization energy at 298.15 K (kcal/mol): -1927.7208256891
Atomization enthalpy at 298.15 K (kcal/mol): -1939.5750982081
Atomization free energy at 298.15 K (kcal/mol): -1774.528936046