Molecule SMILES: CC(C=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.40516, 1.75835, 1.08156
Dipole moment mu (Debye): 2.8401
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1099.4332
Zero-point vibrational energy (Hartree): 0.149762
Internal energy at 0 K (Hartree): -347.784679
Internal energy at 298.15 K (Hartree): -347.774986
Enthalpy at 298.15 K (Hartree): -347.774042
Free energy at 298.15 K (Hartree): -347.819469
Heat capacity at 298.15 K (cal/mol K): 34.208
Atomization energy at 0 K (kcal/mol): -1750.728774694
Atomization energy at 298.15 K (kcal/mol): -1760.6446719121
Atomization enthalpy at 298.15 K (kcal/mol): -1770.721211434
Atomization free energy at 298.15 K (kcal/mol): -1632.4320330321