Molecule SMILES: N#CC12CC=CCC1N2
Rotational constants A, B, C (GHz): 3.39997, 1.34016, 1.11853
Dipole moment mu (Debye): 5.2443
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1092.4218
Zero-point vibrational energy (Hartree): 0.138434
Internal energy at 0 K (Hartree): -380.876719
Internal energy at 298.15 K (Hartree): -380.869163
Enthalpy at 298.15 K (Hartree): -380.868219
Free energy at 298.15 K (Hartree): -380.908728
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1744.104162181
Atomization energy at 298.15 K (kcal/mol): -1754.4724933881
Atomization enthalpy at 298.15 K (kcal/mol): -1763.955409396
Atomization free energy at 298.15 K (kcal/mol): -1627.945971191