Molecule SMILES: CC(C)C1(CCO1)C#C
Rotational constants A, B, C (GHz): 1.91195, 1.71992, 1.13473
Dipole moment mu (Debye): 1.6276
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1185.6612
Zero-point vibrational energy (Hartree): 0.179842
Internal energy at 0 K (Hartree): -387.042811
Internal energy at 298.15 K (Hartree): -387.03282
Enthalpy at 298.15 K (Hartree): -387.031876
Free energy at 298.15 K (Hartree): -387.077677
Heat capacity at 298.15 K (cal/mol K): 37.306
Atomization energy at 0 K (kcal/mol): -2008.51825702
Atomization energy at 298.15 K (kcal/mol): -2020.9134422971
Atomization enthalpy at 298.15 K (kcal/mol): -2032.768342325
Atomization free energy at 298.15 K (kcal/mol): -1867.7711258651