Molecule SMILES: CC(CO)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.40753, 1.07535, 0.94049
Dipole moment mu (Debye): 1.7613
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1392.3805
Zero-point vibrational energy (Hartree): 0.201637
Internal energy at 0 K (Hartree): -388.256642
Internal energy at 298.15 K (Hartree): -388.24514
Enthalpy at 298.15 K (Hartree): -388.244196
Free energy at 298.15 K (Hartree): -388.29289
Heat capacity at 298.15 K (cal/mol K): 42.612
Atomization energy at 0 K (kcal/mol): -2142.356514085
Atomization energy at 298.15 K (kcal/mol): -2155.580638751
Atomization enthalpy at 298.15 K (kcal/mol): -2168.621530789
Atomization free energy at 298.15 K (kcal/mol): -1989.105638596