Molecule SMILES: c1nc2n(n1)C3(C2)CC3
Rotational constants A, B, C (GHz): 4.20688, 1.41742, 1.16813
Dipole moment mu (Debye): 3.8353
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1034.6243
Zero-point vibrational energy (Hartree): 0.126802
Internal energy at 0 K (Hartree): -396.896436
Internal energy at 298.15 K (Hartree): -396.889493
Enthalpy at 298.15 K (Hartree): -396.888548
Free energy at 298.15 K (Hartree): -396.928202
Heat capacity at 298.15 K (cal/mol K): 26.628
Atomization energy at 0 K (kcal/mol): -1607.87258579
Atomization energy at 298.15 K (kcal/mol): -1617.7363997611
Atomization enthalpy at 298.15 K (kcal/mol): -1626.625692255
Atomization free energy at 298.15 K (kcal/mol): -1497.9392840801