Molecule SMILES: CC(C#C)C(=O)CC=O
Rotational constants A, B, C (GHz): 2.30155, 1.02003, 0.94366
Dipole moment mu (Debye): 2.1982
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1339.4331
Zero-point vibrational energy (Hartree): 0.131154
Internal energy at 0 K (Hartree): -421.817311
Internal energy at 298.15 K (Hartree): -421.807084
Enthalpy at 298.15 K (Hartree): -421.80614
Free energy at 298.15 K (Hartree): -421.85431
Heat capacity at 298.15 K (cal/mol K): 35.197
Atomization energy at 0 K (kcal/mol): -1731.0243645851
Atomization energy at 298.15 K (kcal/mol): -1739.716619253
Atomization enthalpy at 298.15 K (kcal/mol): -1749.1995352611
Atomization free energy at 298.15 K (kcal/mol): -1618.1016099991