Molecule SMILES: CC(C#C)C(C)=O
Rotational constants A, B, C (GHz): 3.53406, 2.29991, 1.52019
Dipole moment mu (Debye): 2.152
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 812.1279
Zero-point vibrational energy (Hartree): 0.121273
Internal energy at 0 K (Hartree): -308.509454
Internal energy at 298.15 K (Hartree): -308.500986
Enthalpy at 298.15 K (Hartree): -308.500042
Free energy at 298.15 K (Hartree): -308.542719
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1482.213281031
Atomization energy at 298.15 K (kcal/mol): -1490.2315910331
Atomization enthalpy at 298.15 K (kcal/mol): -1498.529770049
Atomization free energy at 298.15 K (kcal/mol): -1385.457668321