Molecule SMILES: CC1C(C)(C)C1(O)C#C
Rotational constants A, B, C (GHz): 2.05646, 1.42097, 1.18095
Dipole moment mu (Debye): 1.0841
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1210.3955
Zero-point vibrational energy (Hartree): 0.177822
Internal energy at 0 K (Hartree): -387.050623
Internal energy at 298.15 K (Hartree): -387.039703
Enthalpy at 298.15 K (Hartree): -387.038759
Free energy at 298.15 K (Hartree): -387.08553
Heat capacity at 298.15 K (cal/mol K): 40.703
Atomization energy at 0 K (kcal/mol): -2013.420357328
Atomization energy at 298.15 K (kcal/mol): -2025.2325867441
Atomization enthalpy at 298.15 K (kcal/mol): -2037.087486772
Atomization free energy at 298.15 K (kcal/mol): -1872.6989540421