Molecule SMILES: CC1CC1(O)C(O)C#C
Rotational constants A, B, C (GHz): 2.97162, 1.144, 0.96596
Dipole moment mu (Debye): 2.0471
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1276.9733
Zero-point vibrational energy (Hartree): 0.155418
Internal energy at 0 K (Hartree): -422.970649
Internal energy at 298.15 K (Hartree): -422.960463
Enthalpy at 298.15 K (Hartree): -422.959519
Free energy at 298.15 K (Hartree): -423.005353
Heat capacity at 298.15 K (cal/mol K): 38.039
Atomization energy at 0 K (kcal/mol): -1826.9027197131
Atomization energy at 298.15 K (kcal/mol): -1837.397807738
Atomization enthalpy at 298.15 K (kcal/mol): -1848.0667157561
Atomization free energy at 298.15 K (kcal/mol): -1699.1688702