Molecule SMILES: COC(C)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.43341, 1.13712, 0.9985
Dipole moment mu (Debye): 1.0223
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1356.776
Zero-point vibrational energy (Hartree): 0.201158
Internal energy at 0 K (Hartree): -388.256215
Internal energy at 298.15 K (Hartree): -388.244736
Enthalpy at 298.15 K (Hartree): -388.243792
Free energy at 298.15 K (Hartree): -388.292261
Heat capacity at 298.15 K (cal/mol K): 42.219
Atomization energy at 0 K (kcal/mol): -2142.088567742
Atomization energy at 298.15 K (kcal/mol): -2155.3271251151
Atomization enthalpy at 298.15 K (kcal/mol): -2168.368017153
Atomization free energy at 298.15 K (kcal/mol): -1988.710935435