Molecule SMILES: CC(CC(C)(C)O)C#C
Rotational constants A, B, C (GHz): 2.7582, 0.91801, 0.82774
Dipole moment mu (Debye): 2.0685
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1526.2893
Zero-point vibrational energy (Hartree): 0.201292
Internal energy at 0 K (Hartree): -388.267849
Internal energy at 298.15 K (Hartree): -388.256481
Enthalpy at 298.15 K (Hartree): -388.255537
Free energy at 298.15 K (Hartree): -388.304124
Heat capacity at 298.15 K (cal/mol K): 42.611
Atomization energy at 0 K (kcal/mol): -2149.3890074481
Atomization energy at 298.15 K (kcal/mol): -2162.6972183201
Atomization enthalpy at 298.15 K (kcal/mol): -2175.738110358
Atomization free energy at 298.15 K (kcal/mol): -1996.1550747021