Molecule SMILES: C#CCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.70931, 1.5064, 1.00742
Dipole moment mu (Debye): 1.6385
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1087.3441
Zero-point vibrational energy (Hartree): 0.102725
Internal energy at 0 K (Hartree): -382.519529
Internal energy at 298.15 K (Hartree): -382.510762
Enthalpy at 298.15 K (Hartree): -382.509818
Free energy at 298.15 K (Hartree): -382.553892
Heat capacity at 298.15 K (cal/mol K): 29.664
Atomization energy at 0 K (kcal/mol): -1448.354150409
Atomization energy at 298.15 K (kcal/mol): -1455.296282476
Atomization enthalpy at 298.15 K (kcal/mol): -1463.000837978
Atomization free energy at 298.15 K (kcal/mol): -1356.2753622761