Molecule SMILES: CC#CC(O)CC=O
Rotational constants A, B, C (GHz): 4.96368, 0.8235, 0.72873
Dipole moment mu (Debye): 4.0401
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1505.8032
Zero-point vibrational energy (Hartree): 0.126469
Internal energy at 0 K (Hartree): -383.718727
Internal energy at 298.15 K (Hartree): -383.70885
Enthalpy at 298.15 K (Hartree): -383.707906
Free energy at 298.15 K (Hartree): -383.755398
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -1573.0100682771
Atomization energy at 298.15 K (kcal/mol): -1581.032770842
Atomization enthalpy at 298.15 K (kcal/mol): -1589.923318354
Atomization free energy at 298.15 K (kcal/mol): -1469.0086091441