Molecule SMILES: c1nc(nn1C2CC2)N
Rotational constants A, B, C (GHz): 4.87234, 1.05817, 0.91502
Dipole moment mu (Debye): 2.2185
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1264.8711
Zero-point vibrational energy (Hartree): 0.138873
Internal energy at 0 K (Hartree): -414.199533
Internal energy at 298.15 K (Hartree): -414.191666
Enthalpy at 298.15 K (Hartree): -414.190721
Free energy at 298.15 K (Hartree): -414.23244
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1649.121889905
Atomization energy at 298.15 K (kcal/mol): -1659.293810795
Atomization enthalpy at 298.15 K (kcal/mol): -1668.776099294
Atomization free energy at 298.15 K (kcal/mol): -1532.910988159