Molecule SMILES: c1c(c([nH]n1)N2CC2)N
Rotational constants A, B, C (GHz): 2.90322, 1.50981, 1.04417
Dipole moment mu (Debye): 2.2896
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1118.093
Zero-point vibrational energy (Hartree): 0.13849
Internal energy at 0 K (Hartree): -414.162231
Internal energy at 298.15 K (Hartree): -414.153932
Enthalpy at 298.15 K (Hartree): -414.152988
Free energy at 298.15 K (Hartree): -414.195695
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1625.714549187
Atomization energy at 298.15 K (kcal/mol): -1635.615386189
Atomization enthalpy at 298.15 K (kcal/mol): -1645.098302197
Atomization free energy at 298.15 K (kcal/mol): -1509.853169954