Molecule SMILES: COCCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.81219, 0.87471, 0.73428
Dipole moment mu (Debye): 1.0442
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1581.5303
Zero-point vibrational energy (Hartree): 0.155575
Internal energy at 0 K (Hartree): -422.954183
Internal energy at 298.15 K (Hartree): -422.944075
Enthalpy at 298.15 K (Hartree): -422.943131
Free energy at 298.15 K (Hartree): -422.990114
Heat capacity at 298.15 K (cal/mol K): 35.763
Atomization energy at 0 K (kcal/mol): -1816.5701565191
Atomization energy at 298.15 K (kcal/mol): -1827.1141902461
Atomization enthalpy at 298.15 K (kcal/mol): -1837.783098264
Atomization free energy at 298.15 K (kcal/mol): -1689.606260549