Molecule SMILES: Cc1cc([nH]c1O)N
Rotational constants A, B, C (GHz): 3.62774, 1.68764, 1.16642
Dipole moment mu (Debye): 0.6403
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.1666
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1000.8816
Zero-point vibrational energy (Hartree): 0.130196
Internal energy at 0 K (Hartree): -379.952436
Internal energy at 298.15 K (Hartree): -379.943471
Enthalpy at 298.15 K (Hartree): -379.942527
Free energy at 298.15 K (Hartree): -379.986558
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1558.789459319
Atomization energy at 298.15 K (kcal/mol): -1567.383822583
Atomization enthalpy at 298.15 K (kcal/mol): -1576.274370095
Atomization free energy at 298.15 K (kcal/mol): -1452.828289579