Molecule SMILES: Cc1cc2n(c1)CCN2
Rotational constants A, B, C (GHz): 4.67629, 1.19622, 0.97595
Dipole moment mu (Debye): 2.5029
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.1659
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1227.847
Zero-point vibrational energy (Hartree): 0.162456
Internal energy at 0 K (Hartree): -382.107708
Internal energy at 298.15 K (Hartree): -382.099724
Enthalpy at 298.15 K (Hartree): -382.09878
Free energy at 298.15 K (Hartree): -382.140108
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1888.709218668
Atomization energy at 298.15 K (kcal/mol): -1900.586081511
Atomization enthalpy at 298.15 K (kcal/mol): -1911.254989529
Atomization free energy at 298.15 K (kcal/mol): -1759.425421925