Molecule SMILES: c1c2c(on1)CCN2
Rotational constants A, B, C (GHz): 4.89358, 2.05428, 1.48325
Dipole moment mu (Debye): 3.8789
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 795.4118
Zero-point vibrational energy (Hartree): 0.110815
Internal energy at 0 K (Hartree): -378.697632
Internal energy at 298.15 K (Hartree): -378.691723
Enthalpy at 298.15 K (Hartree): -378.690779
Free energy at 298.15 K (Hartree): -378.727672
Heat capacity at 298.15 K (cal/mol K): 22.767
Atomization energy at 0 K (kcal/mol): -1399.240275997
Atomization energy at 298.15 K (kcal/mol): -1407.9752012771
Atomization enthalpy at 298.15 K (kcal/mol): -1415.679756779
Atomization free energy at 298.15 K (kcal/mol): -1304.088576291