Molecule SMILES: CC#CC(C)C(C)=O
Rotational constants A, B, C (GHz): 3.4546, 1.1195, 0.94877
Dipole moment mu (Debye): 2.9967
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1281.3988
Zero-point vibrational energy (Hartree): 0.149782
Internal energy at 0 K (Hartree): -347.808293
Internal energy at 298.15 K (Hartree): -347.797995
Enthalpy at 298.15 K (Hartree): -347.797051
Free energy at 298.15 K (Hartree): -347.84545
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -1765.54677222
Atomization energy at 298.15 K (kcal/mol): -1775.0830264931
Atomization enthalpy at 298.15 K (kcal/mol): -1785.159566015
Atomization free energy at 298.15 K (kcal/mol): -1648.7353443611