Molecule SMILES: COCC1(O)CC2CC12
Rotational constants A, B, C (GHz): 3.35934, 1.03854, 0.95762
Dipole moment mu (Debye): 1.8771
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1339.4275
Zero-point vibrational energy (Hartree): 0.18149
Internal energy at 0 K (Hartree): -424.181919
Internal energy at 298.15 K (Hartree): -424.17273
Enthalpy at 298.15 K (Hartree): -424.171785
Free energy at 298.15 K (Hartree): -424.215921
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -1959.1339262291
Atomization energy at 298.15 K (kcal/mol): -1972.0317462151
Atomization enthalpy at 298.15 K (kcal/mol): -1983.886018734
Atomization free energy at 298.15 K (kcal/mol): -1817.588603626