Molecule SMILES: C1CC1c2nc(on2)N
Rotational constants A, B, C (GHz): 5.72062, 0.97529, 0.89213
Dipole moment mu (Debye): 2.3897
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1291.7057
Zero-point vibrational energy (Hartree): 0.125853
Internal energy at 0 K (Hartree): -434.0679
Internal energy at 298.15 K (Hartree): -434.060002
Enthalpy at 298.15 K (Hartree): -434.059058
Free energy at 298.15 K (Hartree): -434.1014
Heat capacity at 298.15 K (cal/mol K): 29.557
Atomization energy at 0 K (kcal/mol): -1578.791936203
Atomization energy at 298.15 K (kcal/mol): -1588.05585157
Atomization enthalpy at 298.15 K (kcal/mol): -1596.945771573
Atomization free energy at 298.15 K (kcal/mol): -1469.690711427