Molecule SMILES: c1cn(cc1N)C2CC2
Rotational constants A, B, C (GHz): 4.6365, 1.00215, 0.86275
Dipole moment mu (Debye): 1.8357
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.1722
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1354.4179
Zero-point vibrational energy (Hartree): 0.161028
Internal energy at 0 K (Hartree): -382.079854
Internal energy at 298.15 K (Hartree): -382.071368
Enthalpy at 298.15 K (Hartree): -382.070423
Free energy at 298.15 K (Hartree): -382.113224
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -1871.230582982
Atomization energy at 298.15 K (kcal/mol): -1882.792436307
Atomization enthalpy at 298.15 K (kcal/mol): -1893.460716816
Atomization free energy at 298.15 K (kcal/mol): -1742.555469969