Molecule SMILES: CC(C)C(C)(CO)C#C
Rotational constants A, B, C (GHz): 1.69152, 1.44735, 1.18632
Dipole moment mu (Debye): 1.298
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1264.6685
Zero-point vibrational energy (Hartree): 0.20186
Internal energy at 0 K (Hartree): -388.259362
Internal energy at 298.15 K (Hartree): -388.247928
Enthalpy at 298.15 K (Hartree): -388.246983
Free energy at 298.15 K (Hartree): -388.295182
Heat capacity at 298.15 K (cal/mol K): 42.497
Atomization energy at 0 K (kcal/mol): -2144.0633385651
Atomization energy at 298.15 K (kcal/mol): -2157.3301338431
Atomization enthalpy at 298.15 K (kcal/mol): -2170.370398372
Atomization free energy at 298.15 K (kcal/mol): -1990.5438892241