Molecule SMILES: CC(CC=O)C#CC=O
Rotational constants A, B, C (GHz): 4.26563, 0.57589, 0.52402
Dipole moment mu (Debye): 2.6
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0672
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1989.0582
Zero-point vibrational energy (Hartree): 0.131613
Internal energy at 0 K (Hartree): -421.814605
Internal energy at 298.15 K (Hartree): -421.804119
Enthalpy at 298.15 K (Hartree): -421.803175
Free energy at 298.15 K (Hartree): -421.852824
Heat capacity at 298.15 K (cal/mol K): 34.403
Atomization energy at 0 K (kcal/mol): -1729.326325231
Atomization energy at 298.15 K (kcal/mol): -1737.856055068
Atomization enthalpy at 298.15 K (kcal/mol): -1747.3389710761
Atomization free energy at 298.15 K (kcal/mol): -1617.169131625