Molecule SMILES: CCCC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.285, 0.78394, 0.67082
Dipole moment mu (Debye): 0.3514
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.1015
HOMO-LUMO gap (Hartree): 0.1503
Electronic spatial extent r2 (Bohr^2): 1644.5958
Zero-point vibrational energy (Hartree): 0.131435
Internal energy at 0 K (Hartree): -421.8203
Internal energy at 298.15 K (Hartree): -421.810024
Enthalpy at 298.15 K (Hartree): -421.809079
Free energy at 298.15 K (Hartree): -421.85706
Heat capacity at 298.15 K (cal/mol K): 35.174
Atomization energy at 0 K (kcal/mol): -1732.899988986
Atomization energy at 298.15 K (kcal/mol): -1741.561495713
Atomization enthalpy at 298.15 K (kcal/mol): -1751.0437842121
Atomization free energy at 298.15 K (kcal/mol): -1619.827259749