Molecule SMILES: COCCCC1CO1
Rotational constants A, B, C (GHz): 8.99711, 0.64755, 0.63244
Dipole moment mu (Debye): 2.4686
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 1781.0536
Zero-point vibrational energy (Hartree): 0.175173
Internal energy at 0 K (Hartree): -386.106283
Internal energy at 298.15 K (Hartree): -386.096807
Enthalpy at 298.15 K (Hartree): -386.095863
Free energy at 298.15 K (Hartree): -386.141724
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1815.5197064531
Atomization energy at 298.15 K (kcal/mol): -1827.3482511031
Atomization enthalpy at 298.15 K (kcal/mol): -1838.610782635
Atomization free energy at 298.15 K (kcal/mol): -1684.004487706