Molecule SMILES: OC(CC=O)CC#C
Rotational constants A, B, C (GHz): 6.38051, 0.85483, 0.80573
Dipole moment mu (Debye): 2.9553
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1360.9616
Zero-point vibrational energy (Hartree): 0.126303
Internal energy at 0 K (Hartree): -383.7091
Internal energy at 298.15 K (Hartree): -383.699733
Enthalpy at 298.15 K (Hartree): -383.698789
Free energy at 298.15 K (Hartree): -383.743991
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1566.969039134
Atomization energy at 298.15 K (kcal/mol): -1575.311771289
Atomization enthalpy at 298.15 K (kcal/mol): -1584.202318801
Atomization free energy at 298.15 K (kcal/mol): -1461.850613981