Molecule SMILES: COCC1(CO)CCO1
Rotational constants A, B, C (GHz): 2.384, 1.19508, 0.94528
Dipole moment mu (Debye): 2.2721
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1338.37
Zero-point vibrational energy (Hartree): 0.180987
Internal energy at 0 K (Hartree): -461.324935
Internal energy at 298.15 K (Hartree): -461.314972
Enthalpy at 298.15 K (Hartree): -461.314027
Free energy at 298.15 K (Hartree): -461.360334
Heat capacity at 298.15 K (cal/mol K): 35.733
Atomization energy at 0 K (kcal/mol): -1912.2019006101
Atomization energy at 298.15 K (kcal/mol): -1924.6134011211
Atomization enthalpy at 298.15 K (kcal/mol): -1936.4676736401
Atomization free energy at 298.15 K (kcal/mol): -1771.277184408