Molecule SMILES: CCC(C=O)(C=O)C#C
Rotational constants A, B, C (GHz): 1.77376, 1.56645, 1.14515
Dipole moment mu (Debye): 2.0625
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 1160.8999
Zero-point vibrational energy (Hartree): 0.130777
Internal energy at 0 K (Hartree): -421.803688
Internal energy at 298.15 K (Hartree): -421.793485
Enthalpy at 298.15 K (Hartree): -421.792541
Free energy at 298.15 K (Hartree): -421.838899
Heat capacity at 298.15 K (cal/mol K): 35.785
Atomization energy at 0 K (kcal/mol): -1722.4758094781
Atomization energy at 298.15 K (kcal/mol): -1731.183124362
Atomization enthalpy at 298.15 K (kcal/mol): -1740.6660403701
Atomization free energy at 298.15 K (kcal/mol): -1608.4310688001