Molecule SMILES: COCC1(O)C2CCC12
Rotational constants A, B, C (GHz): 2.87455, 1.13184, 0.96015
Dipole moment mu (Debye): 1.7919
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1325.9704
Zero-point vibrational energy (Hartree): 0.181592
Internal energy at 0 K (Hartree): -424.176506
Internal energy at 298.15 K (Hartree): -424.167269
Enthalpy at 298.15 K (Hartree): -424.166324
Free energy at 298.15 K (Hartree): -424.210628
Heat capacity at 298.15 K (cal/mol K): 34.935
Atomization energy at 0 K (kcal/mol): -1955.7372200121
Atomization energy at 298.15 K (kcal/mol): -1968.604919566
Atomization enthalpy at 298.15 K (kcal/mol): -1980.459192085
Atomization free energy at 298.15 K (kcal/mol): -1814.267198489