Molecule SMILES: Cc1cc([nH]n1)CC#C
Rotational constants A, B, C (GHz): 5.79141, 0.8958, 0.78328
Dipole moment mu (Debye): 2.2278
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1429.1406
Zero-point vibrational energy (Hartree): 0.13574
Internal energy at 0 K (Hartree): -380.86889
Internal energy at 298.15 K (Hartree): -380.859892
Enthalpy at 298.15 K (Hartree): -380.858948
Free energy at 298.15 K (Hartree): -380.904458
Heat capacity at 298.15 K (cal/mol K): 32.444
Atomization energy at 0 K (kcal/mol): -1739.19139422
Atomization energy at 298.15 K (kcal/mol): -1748.654857449
Atomization enthalpy at 298.15 K (kcal/mol): -1758.137773457
Atomization free energy at 298.15 K (kcal/mol): -1625.266507761