Molecule SMILES: COCC(O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.81642, 1.06175, 0.85922
Dipole moment mu (Debye): 1.2983
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1407.6766
Zero-point vibrational energy (Hartree): 0.179788
Internal energy at 0 K (Hartree): -461.329523
Internal energy at 298.15 K (Hartree): -461.319285
Enthalpy at 298.15 K (Hartree): -461.318341
Free energy at 298.15 K (Hartree): -461.365099
Heat capacity at 298.15 K (cal/mol K): 37.148
Atomization energy at 0 K (kcal/mol): -1915.0809119021
Atomization energy at 298.15 K (kcal/mol): -1927.319847438
Atomization enthalpy at 298.15 K (kcal/mol): -1939.174747466
Atomization free energy at 298.15 K (kcal/mol): -1774.267264793