Molecule SMILES: Cc1c(occ1C#C)C
Rotational constants A, B, C (GHz): 3.27602, 1.25175, 0.91597
Dipole moment mu (Debye): 1.0018
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1249.47
Zero-point vibrational energy (Hartree): 0.133961
Internal energy at 0 K (Hartree): -384.705827
Internal energy at 298.15 K (Hartree): -384.696553
Enthalpy at 298.15 K (Hartree): -384.695609
Free energy at 298.15 K (Hartree): -384.740045
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1797.7430039921
Atomization energy at 298.15 K (kcal/mol): -1807.0339022461
Atomization enthalpy at 298.15 K (kcal/mol): -1816.516818254
Atomization free energy at 298.15 K (kcal/mol): -1683.3311705491