Molecule SMILES: CCc1ccc(nc1)N
Rotational constants A, B, C (GHz): 4.53526, 0.96684, 0.85499
Dipole moment mu (Debye): 1.8088
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1395.7347
Zero-point vibrational energy (Hartree): 0.161557
Internal energy at 0 K (Hartree): -382.147769
Internal energy at 298.15 K (Hartree): -382.1392
Enthalpy at 298.15 K (Hartree): -382.138256
Free energy at 298.15 K (Hartree): -382.181333
Heat capacity at 298.15 K (cal/mol K): 32.745
Atomization energy at 0 K (kcal/mol): -1913.847856717
Atomization energy at 298.15 K (kcal/mol): -1925.3576267951
Atomization enthalpy at 298.15 K (kcal/mol): -1936.026534813
Atomization free energy at 298.15 K (kcal/mol): -1785.29448045