Molecule SMILES: c1c(c[nH]c1N2CC2)N
Rotational constants A, B, C (GHz): 4.48131, 1.02771, 0.87863
Dipole moment mu (Debye): 0.8556
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.1627
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1318.6132
Zero-point vibrational energy (Hartree): 0.149274
Internal energy at 0 K (Hartree): -398.121379
Internal energy at 298.15 K (Hartree): -398.112772
Enthalpy at 298.15 K (Hartree): -398.111828
Free energy at 298.15 K (Hartree): -398.154886
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1748.683722863
Atomization energy at 298.15 K (kcal/mol): -1759.280467346
Atomization enthalpy at 298.15 K (kcal/mol): -1769.356379359
Atomization free energy at 298.15 K (kcal/mol): -1626.47195255