Molecule SMILES: COCCC(C)C1CO1
Rotational constants A, B, C (GHz): 3.9869, 0.62634, 0.56794
Dipole moment mu (Debye): 1.5601
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1990.4476
Zero-point vibrational energy (Hartree): 0.203184
Internal energy at 0 K (Hartree): -425.394779
Internal energy at 298.15 K (Hartree): -425.383914
Enthalpy at 298.15 K (Hartree): -425.382969
Free energy at 298.15 K (Hartree): -425.431932
Heat capacity at 298.15 K (cal/mol K): 38.02
Atomization energy at 0 K (kcal/mol): -2092.3628720551
Atomization energy at 298.15 K (kcal/mol): -2105.9860924451
Atomization enthalpy at 298.15 K (kcal/mol): -2119.026356974
Atomization free energy at 298.15 K (kcal/mol): -1939.423868539