Molecule SMILES: CCC(=O)COCC#C
Rotational constants A, B, C (GHz): 6.55364, 0.57756, 0.53831
Dipole moment mu (Debye): 3.5801
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 2029.2849
Zero-point vibrational energy (Hartree): 0.154065
Internal energy at 0 K (Hartree): -422.992245
Internal energy at 298.15 K (Hartree): -422.981334
Enthalpy at 298.15 K (Hartree): -422.98039
Free energy at 298.15 K (Hartree): -423.030447
Heat capacity at 298.15 K (cal/mol K): 36.864
Atomization energy at 0 K (kcal/mol): -1840.4544040771
Atomization energy at 298.15 K (kcal/mol): -1850.494548077
Atomization enthalpy at 298.15 K (kcal/mol): -1861.163456095
Atomization free energy at 298.15 K (kcal/mol): -1714.915581046