Molecule SMILES: c1c(ncn1C2CC2)N
Rotational constants A, B, C (GHz): 4.98389, 1.00175, 0.87607
Dipole moment mu (Debye): 3.1831
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1323.8106
Zero-point vibrational energy (Hartree): 0.150019
Internal energy at 0 K (Hartree): -398.146268
Internal energy at 298.15 K (Hartree): -398.13808
Enthalpy at 298.15 K (Hartree): -398.137136
Free energy at 298.15 K (Hartree): -398.179382
Heat capacity at 298.15 K (cal/mol K): 31.249
Atomization energy at 0 K (kcal/mol): -1764.301794364
Atomization energy at 298.15 K (kcal/mol): -1775.161465118
Atomization enthalpy at 298.15 K (kcal/mol): -1785.237377131
Atomization free energy at 298.15 K (kcal/mol): -1641.843413014