Molecule SMILES: Cc1c(c[nH]n1)CC#C
Rotational constants A, B, C (GHz): 2.93509, 1.22316, 0.97284
Dipole moment mu (Debye): 2.0684
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1220.8882
Zero-point vibrational energy (Hartree): 0.135825
Internal energy at 0 K (Hartree): -380.865546
Internal energy at 298.15 K (Hartree): -380.856625
Enthalpy at 298.15 K (Hartree): -380.855681
Free energy at 298.15 K (Hartree): -380.899793
Heat capacity at 298.15 K (cal/mol K): 32.606
Atomization energy at 0 K (kcal/mol): -1737.093004124
Atomization energy at 298.15 K (kcal/mol): -1746.604785546
Atomization enthalpy at 298.15 K (kcal/mol): -1756.087701554
Atomization free energy at 298.15 K (kcal/mol): -1622.339178276