Molecule SMILES: CC(CCC#C)CC=O
Rotational constants A, B, C (GHz): 5.41161, 0.56047, 0.52859
Dipole moment mu (Debye): 2.076
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 2032.5125
Zero-point vibrational energy (Hartree): 0.178415
Internal energy at 0 K (Hartree): -387.073289
Internal energy at 298.15 K (Hartree): -387.062335
Enthalpy at 298.15 K (Hartree): -387.061391
Free energy at 298.15 K (Hartree): -387.110749
Heat capacity at 298.15 K (cal/mol K): 38.366
Atomization energy at 0 K (kcal/mol): -2027.6434763221
Atomization energy at 298.15 K (kcal/mol): -2039.4343704321
Atomization enthalpy at 298.15 K (kcal/mol): -2051.28927046
Atomization free energy at 298.15 K (kcal/mol): -1888.5241035131