Molecule SMILES: Cc1[nH]cc(n1)CC#C
Rotational constants A, B, C (GHz): 5.87405, 0.8784, 0.7714
Dipole moment mu (Debye): 3.2868
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1446.3337
Zero-point vibrational energy (Hartree): 0.135447
Internal energy at 0 K (Hartree): -380.888442
Internal energy at 298.15 K (Hartree): -380.879392
Enthalpy at 298.15 K (Hartree): -380.878448
Free energy at 298.15 K (Hartree): -380.923148
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1751.460450188
Atomization energy at 298.15 K (kcal/mol): -1760.8912829491
Atomization enthalpy at 298.15 K (kcal/mol): -1770.374198957
Atomization free energy at 298.15 K (kcal/mol): -1636.9946509711