Molecule SMILES: CC(=O)C#CC=O
Rotational constants A, B, C (GHz): 8.52608, 1.08388, 1.00273
Dipole moment mu (Debye): 2.9665
Isotropic polarizability alpha (Bohr^3): 59.6
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1080.1312
Zero-point vibrational energy (Hartree): 0.075004
Internal energy at 0 K (Hartree): -343.243883
Internal energy at 298.15 K (Hartree): -343.236061
Enthalpy at 298.15 K (Hartree): -343.235116
Free energy at 298.15 K (Hartree): -343.277095
Heat capacity at 298.15 K (cal/mol K): 24.682
Atomization energy at 0 K (kcal/mol): -1179.574475457
Atomization energy at 298.15 K (kcal/mol): -1184.443317788
Atomization enthalpy at 298.15 K (kcal/mol): -1190.368885275
Atomization free energy at 298.15 K (kcal/mol): -1109.271504642