Molecule SMILES: Cn1c(cnn1)C#C
Rotational constants A, B, C (GHz): 3.87539, 1.95849, 1.31179
Dipole moment mu (Debye): 4.2195
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 866.9523
Zero-point vibrational energy (Hartree): 0.0958
Internal energy at 0 K (Hartree): -357.613624
Internal energy at 298.15 K (Hartree): -357.606381
Enthalpy at 298.15 K (Hartree): -357.605437
Free energy at 298.15 K (Hartree): -357.645378
Heat capacity at 298.15 K (cal/mol K): 25.829
Atomization energy at 0 K (kcal/mol): -1334.596181344
Atomization energy at 298.15 K (kcal/mol): -1341.605456874
Atomization enthalpy at 298.15 K (kcal/mol): -1348.717016371
Atomization free energy at 298.15 K (kcal/mol): -1247.153429703