Molecule SMILES: Cc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 7.43277, 1.99147, 1.59071
Dipole moment mu (Debye): 3.1251
Isotropic polarizability alpha (Bohr^3): 60.16
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 759.8392
Zero-point vibrational energy (Hartree): 0.115209
Internal energy at 0 K (Hartree): -320.782523
Internal energy at 298.15 K (Hartree): -320.775492
Enthalpy at 298.15 K (Hartree): -320.774547
Free energy at 298.15 K (Hartree): -320.813287
Heat capacity at 298.15 K (cal/mol K): 25.486
Atomization energy at 0 K (kcal/mol): -1344.087254969
Atomization energy at 298.15 K (kcal/mol): -1352.117487642
Atomization enthalpy at 298.15 K (kcal/mol): -1359.822043144
Atomization free energy at 298.15 K (kcal/mol): -1251.779426051