Molecule SMILES: C#CCC1C2C3CC3N12
Rotational constants A, B, C (GHz): 4.55681, 0.98837, 0.91864
Dipole moment mu (Debye): 1.6973
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1293.4641
Zero-point vibrational energy (Hartree): 0.146833
Internal energy at 0 K (Hartree): -364.670282
Internal energy at 298.15 K (Hartree): -364.662228
Enthalpy at 298.15 K (Hartree): -364.661284
Free energy at 298.15 K (Hartree): -364.70332
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1763.167258092
Atomization energy at 298.15 K (kcal/mol): -1774.1122700701
Atomization enthalpy at 298.15 K (kcal/mol): -1784.188182083
Atomization free energy at 298.15 K (kcal/mol): -1641.2773998961