Molecule SMILES: c1cc(c(=O)[nH]c1)N
Rotational constants A, B, C (GHz): 3.42617, 2.32039, 1.38493
Dipole moment mu (Debye): 2.7325
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 832.2033
Zero-point vibrational energy (Hartree): 0.110612
Internal energy at 0 K (Hartree): -378.79894
Internal energy at 298.15 K (Hartree): -378.792396
Enthalpy at 298.15 K (Hartree): -378.791452
Free energy at 298.15 K (Hartree): -378.829265
Heat capacity at 298.15 K (cal/mol K): 26.053
Atomization energy at 0 K (kcal/mol): -1462.811957769
Atomization energy at 298.15 K (kcal/mol): -1471.148414834
Atomization enthalpy at 298.15 K (kcal/mol): -1478.852970336
Atomization free energy at 298.15 K (kcal/mol): -1367.839098128