Molecule SMILES: N#CC1C2CC1N1CC21
Rotational constants A, B, C (GHz): 4.19239, 1.31072, 1.24218
Dipole moment mu (Debye): 3.5484
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1024.1765
Zero-point vibrational energy (Hartree): 0.139069
Internal energy at 0 K (Hartree): -380.823319
Internal energy at 298.15 K (Hartree): -380.816673
Enthalpy at 298.15 K (Hartree): -380.815729
Free energy at 298.15 K (Hartree): -380.854206
Heat capacity at 298.15 K (cal/mol K): 27.268
Atomization energy at 0 K (kcal/mol): -1710.5951815811
Atomization energy at 298.15 K (kcal/mol): -1721.534545978
Atomization enthalpy at 298.15 K (kcal/mol): -1731.017461986
Atomization free energy at 298.15 K (kcal/mol): -1593.732925493