Molecule SMILES: CC1=CC(CC1O)C#C
Rotational constants A, B, C (GHz): 3.13149, 1.08441, 0.87787
Dipole moment mu (Debye): 1.0345
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1341.8758
Zero-point vibrational energy (Hartree): 0.15782
Internal energy at 0 K (Hartree): -385.871764
Internal energy at 298.15 K (Hartree): -385.862401
Enthalpy at 298.15 K (Hartree): -385.861456
Free energy at 298.15 K (Hartree): -385.905903
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1901.527345011
Atomization energy at 298.15 K (kcal/mol): -1912.5395004521
Atomization enthalpy at 298.15 K (kcal/mol): -1923.207780961
Atomization free energy at 298.15 K (kcal/mol): -1773.6949765851