Molecule SMILES: CC(C)C1(C)OC1C#C
Rotational constants A, B, C (GHz): 2.19003, 1.28221, 1.06044
Dipole moment mu (Debye): 1.745
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1276.8493
Zero-point vibrational energy (Hartree): 0.178419
Internal energy at 0 K (Hartree): -387.04945
Internal energy at 298.15 K (Hartree): -387.038962
Enthalpy at 298.15 K (Hartree): -387.038018
Free energy at 298.15 K (Hartree): -387.084671
Heat capacity at 298.15 K (cal/mol K): 39.006
Atomization energy at 0 K (kcal/mol): -2012.684289271
Atomization energy at 298.15 K (kcal/mol): -2024.7676025751
Atomization enthalpy at 298.15 K (kcal/mol): -2036.622502603
Atomization free energy at 298.15 K (kcal/mol): -1872.1599238111