Molecule SMILES: Cc1c(cco1)CC#C
Rotational constants A, B, C (GHz): 3.0609, 1.2217, 0.94958
Dipole moment mu (Debye): 0.5193
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1229.284
Zero-point vibrational energy (Hartree): 0.134552
Internal energy at 0 K (Hartree): -384.691147
Internal energy at 298.15 K (Hartree): -384.682234
Enthalpy at 298.15 K (Hartree): -384.68129
Free energy at 298.15 K (Hartree): -384.72566
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1788.5311718721
Atomization energy at 298.15 K (kcal/mol): -1798.0486008751
Atomization enthalpy at 298.15 K (kcal/mol): -1807.531516883
Atomization free energy at 298.15 K (kcal/mol): -1674.3044535841