Molecule SMILES: COCCC1OC1C#C
Rotational constants A, B, C (GHz): 3.61192, 0.70498, 0.63138
Dipole moment mu (Debye): 1.1452
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1781.0503
Zero-point vibrational energy (Hartree): 0.155838
Internal energy at 0 K (Hartree): -422.954775
Internal energy at 298.15 K (Hartree): -422.944687
Enthalpy at 298.15 K (Hartree): -422.943743
Free energy at 298.15 K (Hartree): -422.991034
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -1816.941641847
Atomization energy at 298.15 K (kcal/mol): -1827.498225754
Atomization enthalpy at 298.15 K (kcal/mol): -1838.167133772
Atomization free energy at 298.15 K (kcal/mol): -1690.1835688291