Molecule SMILES: CC(C)C1COC1C#C
Rotational constants A, B, C (GHz): 2.11015, 1.38759, 0.96771
Dipole moment mu (Debye): 1.8854
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1296.0939
Zero-point vibrational energy (Hartree): 0.180237
Internal energy at 0 K (Hartree): -387.039958
Internal energy at 298.15 K (Hartree): -387.030037
Enthalpy at 298.15 K (Hartree): -387.029092
Free energy at 298.15 K (Hartree): -387.074833
Heat capacity at 298.15 K (cal/mol K): 36.734
Atomization energy at 0 K (kcal/mol): -2006.7279738431
Atomization energy at 298.15 K (kcal/mol): -2019.1670847501
Atomization enthalpy at 298.15 K (kcal/mol): -2031.021357269
Atomization free energy at 298.15 K (kcal/mol): -1865.9864902691