Molecule SMILES: COCC(O)C1CCO1
Rotational constants A, B, C (GHz): 3.14782, 0.90852, 0.82057
Dipole moment mu (Debye): 1.0252
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1503.3681
Zero-point vibrational energy (Hartree): 0.181313
Internal energy at 0 K (Hartree): -461.328055
Internal energy at 298.15 K (Hartree): -461.31814
Enthalpy at 298.15 K (Hartree): -461.317196
Free energy at 298.15 K (Hartree): -461.363853
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -1914.1597286901
Atomization energy at 298.15 K (kcal/mol): -1926.601349633
Atomization enthalpy at 298.15 K (kcal/mol): -1938.456249661
Atomization free energy at 298.15 K (kcal/mol): -1773.485388579