Molecule SMILES: COCC1(O)C(C)C1C
Rotational constants A, B, C (GHz): 2.24314, 1.05219, 0.98356
Dipole moment mu (Debye): 1.8757
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1424.5835
Zero-point vibrational energy (Hartree): 0.202712
Internal energy at 0 K (Hartree): -425.403878
Internal energy at 298.15 K (Hartree): -425.392797
Enthalpy at 298.15 K (Hartree): -425.391852
Free energy at 298.15 K (Hartree): -425.440023
Heat capacity at 298.15 K (cal/mol K): 40.068
Atomization energy at 0 K (kcal/mol): -2098.0725764461
Atomization energy at 298.15 K (kcal/mol): -2111.560254892
Atomization enthalpy at 298.15 K (kcal/mol): -2124.600519421
Atomization free energy at 298.15 K (kcal/mol): -1944.5010438581