Molecule SMILES: CC(CC=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.46028, 0.96084, 0.72683
Dipole moment mu (Debye): 2.724
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1560.885
Zero-point vibrational energy (Hartree): 0.178221
Internal energy at 0 K (Hartree): -387.074009
Internal energy at 298.15 K (Hartree): -387.063116
Enthalpy at 298.15 K (Hartree): -387.062172
Free energy at 298.15 K (Hartree): -387.110704
Heat capacity at 298.15 K (cal/mol K): 38.926
Atomization energy at 0 K (kcal/mol): -2028.095282802
Atomization energy at 298.15 K (kcal/mol): -2039.924454961
Atomization enthalpy at 298.15 K (kcal/mol): -2051.779354989
Atomization free energy at 298.15 K (kcal/mol): -1888.495865608