Molecule SMILES: C1CN(C1)c2n[nH]nn2
Rotational constants A, B, C (GHz): 5.23696, 1.1135, 0.94588
Dipole moment mu (Debye): 2.4582
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 1195.0322
Zero-point vibrational energy (Hartree): 0.127523
Internal energy at 0 K (Hartree): -430.211543
Internal energy at 298.15 K (Hartree): -430.204144
Enthalpy at 298.15 K (Hartree): -430.2032
Free energy at 298.15 K (Hartree): -430.244198
Heat capacity at 298.15 K (cal/mol K): 26.745
Atomization energy at 0 K (kcal/mol): -1508.054101651
Atomization energy at 298.15 K (kcal/mol): -1517.6305165
Atomization enthalpy at 298.15 K (kcal/mol): -1526.520436503
Atomization free energy at 298.15 K (kcal/mol): -1398.062441604