Molecule SMILES: Cn1c(cnn1)CC#C
Rotational constants A, B, C (GHz): 3.164, 1.25716, 1.01298
Dipole moment mu (Debye): 4.5205
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1163.3362
Zero-point vibrational energy (Hartree): 0.124152
Internal energy at 0 K (Hartree): -396.895692
Internal energy at 298.15 K (Hartree): -396.887122
Enthalpy at 298.15 K (Hartree): -396.886177
Free energy at 298.15 K (Hartree): -396.929479
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1607.405719094
Atomization energy at 298.15 K (kcal/mol): -1616.248575922
Atomization enthalpy at 298.15 K (kcal/mol): -1625.137868416
Atomization free energy at 298.15 K (kcal/mol): -1498.740613073