Molecule SMILES: COCC1C(O)C1CO
Rotational constants A, B, C (GHz): 3.21381, 0.81716, 0.79208
Dipole moment mu (Debye): 2.5673
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1564.285
Zero-point vibrational energy (Hartree): 0.181037
Internal energy at 0 K (Hartree): -461.318946
Internal energy at 298.15 K (Hartree): -461.308712
Enthalpy at 298.15 K (Hartree): -461.307768
Free energy at 298.15 K (Hartree): -461.354828
Heat capacity at 298.15 K (cal/mol K): 36.781
Atomization energy at 0 K (kcal/mol): -1908.4437492091
Atomization energy at 298.15 K (kcal/mol): -1920.6851947811
Atomization enthalpy at 298.15 K (kcal/mol): -1932.5400948091
Atomization free energy at 298.15 K (kcal/mol): -1767.8221198541