Molecule SMILES: c1cnc-2nnonc12
Rotational constants A, B, C (GHz): 3.97028, 1.79455, 1.23592
Dipole moment mu (Debye): 2.8536
Isotropic polarizability alpha (Bohr^3): 69.72
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.1267
HOMO-LUMO gap (Hartree): 0.1461
Electronic spatial extent r2 (Bohr^2): 877.8162
Zero-point vibrational energy (Hartree): 0.066045
Internal energy at 0 K (Hartree): -447.639065
Internal energy at 298.15 K (Hartree): -447.63287
Enthalpy at 298.15 K (Hartree): -447.631926
Free energy at 298.15 K (Hartree): -447.669564
Heat capacity at 298.15 K (cal/mol K): 23.438
Atomization energy at 0 K (kcal/mol): -1161.775182672
Atomization energy at 298.15 K (kcal/mol): -1167.664354637
Atomization enthalpy at 298.15 K (kcal/mol): -1173.589294615
Atomization free energy at 298.15 K (kcal/mol): -1083.910100898