Molecule SMILES: C#CCC(=O)OCC#C
Rotational constants A, B, C (GHz): 7.41461, 0.65587, 0.60705
Dipole moment mu (Debye): 1.7759
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1728.4793
Zero-point vibrational energy (Hartree): 0.108015
Internal energy at 0 K (Hartree): -420.581549
Internal energy at 298.15 K (Hartree): -420.571717
Enthalpy at 298.15 K (Hartree): -420.570772
Free energy at 298.15 K (Hartree): -420.618257
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -1583.4242076411
Atomization energy at 298.15 K (kcal/mol): -1590.5872228761
Atomization enthalpy at 298.15 K (kcal/mol): -1598.883519365
Atomization free energy at 298.15 K (kcal/mol): -1483.689809708