Molecule SMILES: CN1C2CC3C1C2N3C
Rotational constants A, B, C (GHz): 3.92041, 1.36738, 1.29139
Dipole moment mu (Debye): 0.9226
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1084.8683
Zero-point vibrational energy (Hartree): 0.184206
Internal energy at 0 K (Hartree): -383.195528
Internal energy at 298.15 K (Hartree): -383.187829
Enthalpy at 298.15 K (Hartree): -383.186885
Free energy at 298.15 K (Hartree): -383.227168
Heat capacity at 298.15 K (cal/mol K): 31.471
Atomization energy at 0 K (kcal/mol): -1943.4744391341
Atomization energy at 298.15 K (kcal/mol): -1957.3072475301
Atomization enthalpy at 298.15 K (kcal/mol): -1969.162147558
Atomization free energy at 298.15 K (kcal/mol): -1800.342773779