Molecule SMILES: CC1(CC(O)C1)C#C
Rotational constants A, B, C (GHz): 4.2836, 1.38376, 1.26896
Dipole moment mu (Debye): 1.4598
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1011.1844
Zero-point vibrational energy (Hartree): 0.151747
Internal energy at 0 K (Hartree): -347.759915
Internal energy at 298.15 K (Hartree): -347.751373
Enthalpy at 298.15 K (Hartree): -347.750429
Free energy at 298.15 K (Hartree): -347.792307
Heat capacity at 298.15 K (cal/mol K): 32.835
Atomization energy at 0 K (kcal/mol): -1735.189141818
Atomization energy at 298.15 K (kcal/mol): -1745.8273018951
Atomization enthalpy at 298.15 K (kcal/mol): -1755.903841417
Atomization free energy at 298.15 K (kcal/mol): -1615.387633574