Molecule SMILES: Cc1cc([nH]c1C#C)C
Rotational constants A, B, C (GHz): 2.77848, 1.26474, 0.8786
Dipole moment mu (Debye): 1.7879
Isotropic polarizability alpha (Bohr^3): 93.67
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1319.7846
Zero-point vibrational energy (Hartree): 0.146298
Internal energy at 0 K (Hartree): -364.839556
Internal energy at 298.15 K (Hartree): -364.829947
Enthalpy at 298.15 K (Hartree): -364.829003
Free energy at 298.15 K (Hartree): -364.874034
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -1869.3882165581
Atomization energy at 298.15 K (kcal/mol): -1879.3574520411
Atomization enthalpy at 298.15 K (kcal/mol): -1889.433364054
Atomization free energy at 298.15 K (kcal/mol): -1748.4019713221