Molecule SMILES: COCCC(O)C#C
Rotational constants A, B, C (GHz): 5.60873, 0.81715, 0.73992
Dipole moment mu (Debye): 0.3963
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1510.8823
Zero-point vibrational energy (Hartree): 0.15032
Internal energy at 0 K (Hartree): -384.886604
Internal energy at 298.15 K (Hartree): -384.876731
Enthalpy at 298.15 K (Hartree): -384.875787
Free energy at 298.15 K (Hartree): -384.921892
Heat capacity at 298.15 K (cal/mol K): 34.171
Atomization energy at 0 K (kcal/mol): -1678.011776756
Atomization energy at 298.15 K (kcal/mol): -1687.814094845
Atomization enthalpy at 298.15 K (kcal/mol): -1697.890634367
Atomization free energy at 298.15 K (kcal/mol): -1559.771510904