Molecule SMILES: c1cnc-2n[nH]cnc12
Rotational constants A, B, C (GHz): 3.99002, 1.8017, 1.24122
Dipole moment mu (Debye): 3.6738
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 903.3778
Zero-point vibrational energy (Hartree): 0.094338
Internal energy at 0 K (Hartree): -411.818434
Internal energy at 298.15 K (Hartree): -411.812717
Enthalpy at 298.15 K (Hartree): -411.811773
Free energy at 298.15 K (Hartree): -411.84841
Heat capacity at 298.15 K (cal/mol K): 23.01
Atomization energy at 0 K (kcal/mol): -1410.664077342
Atomization energy at 298.15 K (kcal/mol): -1418.6309316061
Atomization enthalpy at 298.15 K (kcal/mol): -1425.741863594
Atomization free energy at 298.15 K (kcal/mol): -1319.355870261