Molecule SMILES: c1c2n(cn1)CCC2
Rotational constants A, B, C (GHz): 4.79124, 2.05247, 1.48985
Dipole moment mu (Debye): 4.2875
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 823.7298
Zero-point vibrational energy (Hartree): 0.135528
Internal energy at 0 K (Hartree): -342.834686
Internal energy at 298.15 K (Hartree): -342.828633
Enthalpy at 298.15 K (Hartree): -342.827689
Free energy at 298.15 K (Hartree): -342.864828
Heat capacity at 298.15 K (cal/mol K): 23.611
Atomization energy at 0 K (kcal/mol): -1621.576127332
Atomization energy at 298.15 K (kcal/mol): -1631.9984243131
Atomization enthalpy at 298.15 K (kcal/mol): -1640.888971825
Atomization free energy at 298.15 K (kcal/mol): -1513.373495444