Molecule SMILES: Cc1c[nH]c(c1C#C)C
Rotational constants A, B, C (GHz): 1.9364, 1.86676, 0.96181
Dipole moment mu (Debye): 2.6316
Isotropic polarizability alpha (Bohr^3): 89.54
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1216.877
Zero-point vibrational energy (Hartree): 0.146421
Internal energy at 0 K (Hartree): -364.838656
Internal energy at 298.15 K (Hartree): -364.829092
Enthalpy at 298.15 K (Hartree): -364.828148
Free energy at 298.15 K (Hartree): -364.872919
Heat capacity at 298.15 K (cal/mol K): 35.118
Atomization energy at 0 K (kcal/mol): -1868.823458458
Atomization energy at 298.15 K (kcal/mol): -1878.8209318461
Atomization enthalpy at 298.15 K (kcal/mol): -1888.896843859
Atomization free energy at 298.15 K (kcal/mol): -1747.702298787