Molecule SMILES: Cn1ccc(n1)N
Rotational constants A, B, C (GHz): 6.69705, 2.18546, 1.66877
Dipole moment mu (Debye): 1.7751
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 730.7315
Zero-point vibrational energy (Hartree): 0.1156
Internal energy at 0 K (Hartree): -320.777849
Internal energy at 298.15 K (Hartree): -320.771048
Enthalpy at 298.15 K (Hartree): -320.770104
Free energy at 298.15 K (Hartree): -320.808741
Heat capacity at 298.15 K (cal/mol K): 24.57
Atomization energy at 0 K (kcal/mol): -1341.154277903
Atomization energy at 298.15 K (kcal/mol): -1349.328837646
Atomization enthalpy at 298.15 K (kcal/mol): -1357.034020657
Atomization free energy at 298.15 K (kcal/mol): -1248.926770137