Molecule SMILES: CC(C=O)C(C=O)C#C
Rotational constants A, B, C (GHz): 1.9901, 1.34522, 0.84766
Dipole moment mu (Debye): 0.701
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1312.7743
Zero-point vibrational energy (Hartree): 0.130635
Internal energy at 0 K (Hartree): -421.805953
Internal energy at 298.15 K (Hartree): -421.795595
Enthalpy at 298.15 K (Hartree): -421.794651
Free energy at 298.15 K (Hartree): -421.842541
Heat capacity at 298.15 K (cal/mol K): 35.403
Atomization energy at 0 K (kcal/mol): -1723.8971173631
Atomization energy at 298.15 K (kcal/mol): -1732.507168352
Atomization enthalpy at 298.15 K (kcal/mol): -1741.99008436
Atomization free energy at 298.15 K (kcal/mol): -1610.716456578