Molecule SMILES: c1c(c(co1)N2CC2)N
Rotational constants A, B, C (GHz): 2.92488, 1.45479, 1.02396
Dipole moment mu (Debye): 1.3073
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1137.3379
Zero-point vibrational energy (Hartree): 0.13747
Internal energy at 0 K (Hartree): -417.988066
Internal energy at 298.15 K (Hartree): -417.980033
Enthalpy at 298.15 K (Hartree): -417.979089
Free energy at 298.15 K (Hartree): -418.020854
Heat capacity at 298.15 K (cal/mol K): 30.727
Atomization energy at 0 K (kcal/mol): -1677.299554041
Atomization energy at 298.15 K (kcal/mol): -1687.367935946
Atomization enthalpy at 298.15 K (kcal/mol): -1696.850851954
Atomization free energy at 298.15 K (kcal/mol): -1561.37416889