Molecule SMILES: Cc1c(cc[nH]1)C#C
Rotational constants A, B, C (GHz): 3.49872, 1.89701, 1.23958
Dipole moment mu (Debye): 2.8531
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 938.861
Zero-point vibrational energy (Hartree): 0.11898
Internal energy at 0 K (Hartree): -325.543923
Internal energy at 298.15 K (Hartree): -325.536181
Enthalpy at 298.15 K (Hartree): -325.535237
Free energy at 298.15 K (Hartree): -325.575797
Heat capacity at 298.15 K (cal/mol K): 29.03
Atomization energy at 0 K (kcal/mol): -1588.0665192231
Atomization energy at 298.15 K (kcal/mol): -1596.5410282681
Atomization enthalpy at 298.15 K (kcal/mol): -1604.838579775
Atomization free energy at 298.15 K (kcal/mol): -1487.9443207281