Molecule SMILES: CC(CO)C(C)CC#C
Rotational constants A, B, C (GHz): 2.80811, 0.82989, 0.67803
Dipole moment mu (Debye): 1.1754
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1690.9957
Zero-point vibrational energy (Hartree): 0.202434
Internal energy at 0 K (Hartree): -388.257535
Internal energy at 298.15 K (Hartree): -388.246261
Enthalpy at 298.15 K (Hartree): -388.245317
Free energy at 298.15 K (Hartree): -388.294171
Heat capacity at 298.15 K (cal/mol K): 41.363
Atomization energy at 0 K (kcal/mol): -2142.9168796221
Atomization energy at 298.15 K (kcal/mol): -2156.28407634
Atomization enthalpy at 298.15 K (kcal/mol): -2169.324968378
Atomization free energy at 298.15 K (kcal/mol): -1989.909477625