Molecule SMILES: COCC(C#C)(C#C)O
Rotational constants A, B, C (GHz): 2.21657, 1.18731, 0.96024
Dipole moment mu (Debye): 2.5689
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1304.166
Zero-point vibrational energy (Hartree): 0.130718
Internal energy at 0 K (Hartree): -421.727336
Internal energy at 298.15 K (Hartree): -421.716947
Enthalpy at 298.15 K (Hartree): -421.716003
Free energy at 298.15 K (Hartree): -421.762735
Heat capacity at 298.15 K (cal/mol K): 37.315
Atomization energy at 0 K (kcal/mol): -1674.56424231
Atomization energy at 298.15 K (kcal/mol): -1683.1548405201
Atomization enthalpy at 298.15 K (kcal/mol): -1692.637756528
Atomization free energy at 298.15 K (kcal/mol): -1560.6374733241