Molecule SMILES: COCC1CC(O)C1
Rotational constants A, B, C (GHz): 6.15366, 0.87318, 0.83202
Dipole moment mu (Debye): 1.6562
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1418.6941
Zero-point vibrational energy (Hartree): 0.175875
Internal energy at 0 K (Hartree): -386.114526
Internal energy at 298.15 K (Hartree): -386.105452
Enthalpy at 298.15 K (Hartree): -386.104508
Free energy at 298.15 K (Hartree): -386.148745
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1820.6922631401
Atomization energy at 298.15 K (kcal/mol): -1832.7730664081
Atomization enthalpy at 298.15 K (kcal/mol): -1844.03559794
Atomization free energy at 298.15 K (kcal/mol): -1688.410228395