Molecule SMILES: CNc1ccc(o1)N
Rotational constants A, B, C (GHz): 4.42629, 1.49628, 1.1516
Dipole moment mu (Debye): 1.9716
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.1735
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1025.5811
Zero-point vibrational energy (Hartree): 0.131335
Internal energy at 0 K (Hartree): -379.937173
Internal energy at 298.15 K (Hartree): -379.929013
Enthalpy at 298.15 K (Hartree): -379.928069
Free energy at 298.15 K (Hartree): -379.970067
Heat capacity at 298.15 K (cal/mol K): 29.561
Atomization energy at 0 K (kcal/mol): -1549.211789452
Atomization energy at 298.15 K (kcal/mol): -1558.311297461
Atomization enthalpy at 298.15 K (kcal/mol): -1567.201844973
Atomization free energy at 298.15 K (kcal/mol): -1442.48003866