Molecule SMILES: COCC(C=O)C#CC
Rotational constants A, B, C (GHz): 2.35541, 0.81225, 0.62784
Dipole moment mu (Debye): 3.8385
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1799.4723
Zero-point vibrational energy (Hartree): 0.154745
Internal energy at 0 K (Hartree): -422.997768
Internal energy at 298.15 K (Hartree): -422.986517
Enthalpy at 298.15 K (Hartree): -422.985573
Free energy at 298.15 K (Hartree): -423.03656
Heat capacity at 298.15 K (cal/mol K): 36.813
Atomization energy at 0 K (kcal/mol): -1843.9201362841
Atomization energy at 298.15 K (kcal/mol): -1853.746927224
Atomization enthalpy at 298.15 K (kcal/mol): -1864.415835242
Atomization free energy at 298.15 K (kcal/mol): -1718.7515435631