Molecule SMILES: CC1OC1C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.07538, 1.39234, 1.19224
Dipole moment mu (Debye): 1.8327
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1211.9441
Zero-point vibrational energy (Hartree): 0.178388
Internal energy at 0 K (Hartree): -387.041601
Internal energy at 298.15 K (Hartree): -387.031115
Enthalpy at 298.15 K (Hartree): -387.030171
Free energy at 298.15 K (Hartree): -387.076671
Heat capacity at 298.15 K (cal/mol K): 39.062
Atomization energy at 0 K (kcal/mol): -2007.7589711301
Atomization energy at 298.15 K (kcal/mol): -2019.843539452
Atomization enthalpy at 298.15 K (kcal/mol): -2031.69843948
Atomization free energy at 298.15 K (kcal/mol): -1867.139851811