Molecule SMILES: C#CC1C2CC3CC2N13
Rotational constants A, B, C (GHz): 4.10666, 1.39234, 1.33906
Dipole moment mu (Debye): 1.6487
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1004.4354
Zero-point vibrational energy (Hartree): 0.149818
Internal energy at 0 K (Hartree): -364.723412
Internal energy at 298.15 K (Hartree): -364.716586
Enthalpy at 298.15 K (Hartree): -364.715641
Free energy at 298.15 K (Hartree): -364.754394
Heat capacity at 298.15 K (cal/mol K): 28.505
Atomization energy at 0 K (kcal/mol): -1796.5068112621
Atomization energy at 298.15 K (kcal/mol): -1808.2224042921
Atomization enthalpy at 298.15 K (kcal/mol): -1818.297688796
Atomization free energy at 298.15 K (kcal/mol): -1673.3267945621