Molecule SMILES: C#CC1C2C3CCC3N12
Rotational constants A, B, C (GHz): 2.6308, 1.79584, 1.39641
Dipole moment mu (Debye): 1.541
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 976.3833
Zero-point vibrational energy (Hartree): 0.148025
Internal energy at 0 K (Hartree): -364.692691
Internal energy at 298.15 K (Hartree): -364.685257
Enthalpy at 298.15 K (Hartree): -364.684313
Free energy at 298.15 K (Hartree): -364.724155
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1777.2291072731
Atomization energy at 298.15 K (kcal/mol): -1788.5631748311
Atomization enthalpy at 298.15 K (kcal/mol): -1798.639086844
Atomization free energy at 298.15 K (kcal/mol): -1654.3515499111