Molecule SMILES: COCCC1CC1CO
Rotational constants A, B, C (GHz): 4.548, 0.55598, 0.52763
Dipole moment mu (Debye): 0.7444
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 2142.9261
Zero-point vibrational energy (Hartree): 0.203713
Internal energy at 0 K (Hartree): -425.392688
Internal energy at 298.15 K (Hartree): -425.381682
Enthalpy at 298.15 K (Hartree): -425.380738
Free energy at 298.15 K (Hartree): -425.430239
Heat capacity at 298.15 K (cal/mol K): 38.425
Atomization energy at 0 K (kcal/mol): -2091.0507507361
Atomization energy at 298.15 K (kcal/mol): -2104.5854923571
Atomization enthalpy at 298.15 K (kcal/mol): -2117.626384395
Atomization free energy at 298.15 K (kcal/mol): -1938.361495802