Molecule SMILES: CC1C(CC1(C)O)C#C
Rotational constants A, B, C (GHz): 2.67421, 1.11776, 0.97555
Dipole moment mu (Debye): 1.7503
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1320.1742
Zero-point vibrational energy (Hartree): 0.179375
Internal energy at 0 K (Hartree): -387.056907
Internal energy at 298.15 K (Hartree): -387.046825
Enthalpy at 298.15 K (Hartree): -387.045881
Free energy at 298.15 K (Hartree): -387.091191
Heat capacity at 298.15 K (cal/mol K): 38.697
Atomization energy at 0 K (kcal/mol): -2017.3636238841
Atomization energy at 298.15 K (kcal/mol): -2029.7017058421
Atomization enthalpy at 298.15 K (kcal/mol): -2041.55660587
Atomization free energy at 298.15 K (kcal/mol): -1876.2512824911