Molecule SMILES: COCC1C(C)C1O
Rotational constants A, B, C (GHz): 3.53293, 1.15706, 1.05603
Dipole moment mu (Debye): 1.7685
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1227.0524
Zero-point vibrational energy (Hartree): 0.174967
Internal energy at 0 K (Hartree): -386.107272
Internal energy at 298.15 K (Hartree): -386.097618
Enthalpy at 298.15 K (Hartree): -386.096674
Free energy at 298.15 K (Hartree): -386.142068
Heat capacity at 298.15 K (cal/mol K): 34.094
Atomization energy at 0 K (kcal/mol): -1816.1403128541
Atomization energy at 298.15 K (kcal/mol): -1827.8571609021
Atomization enthalpy at 298.15 K (kcal/mol): -1839.119692434
Atomization free energy at 298.15 K (kcal/mol): -1684.2203508021