Molecule SMILES: N#CC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.86626, 1.845, 1.66715
Dipole moment mu (Debye): 4.6858
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 778.3852
Zero-point vibrational energy (Hartree): 0.1093
Internal energy at 0 K (Hartree): -341.53753
Internal energy at 298.15 K (Hartree): -341.531514
Enthalpy at 298.15 K (Hartree): -341.53057
Free energy at 298.15 K (Hartree): -341.567533
Heat capacity at 298.15 K (cal/mol K): 23.527
Atomization energy at 0 K (kcal/mol): -1435.450682842
Atomization energy at 298.15 K (kcal/mol): -1444.1190921681
Atomization enthalpy at 298.15 K (kcal/mol): -1451.82364767
Atomization free energy at 298.15 K (kcal/mol): -1340.531788975