Molecule SMILES: CC12C3C4CC1C(=N4)N23
Rotational constants A, B, C (GHz): 2.85108, 1.84002, 1.24849
Dipole moment mu (Debye): 3.2329
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 992.6623
Zero-point vibrational energy (Hartree): 0.135944
Internal energy at 0 K (Hartree): -380.81106
Internal energy at 298.15 K (Hartree): -380.803258
Enthalpy at 298.15 K (Hartree): -380.802314
Free energy at 298.15 K (Hartree): -380.843393
Heat capacity at 298.15 K (cal/mol K): 29.851
Atomization energy at 0 K (kcal/mol): -1702.9025487501
Atomization energy at 298.15 K (kcal/mol): -1713.1165127431
Atomization enthalpy at 298.15 K (kcal/mol): -1722.599428751
Atomization free energy at 298.15 K (kcal/mol): -1586.9476706761