Molecule SMILES: c1cc(n(c1)C(=O)N)O
Rotational constants A, B, C (GHz): 2.83946, 1.67084, 1.05598
Dipole moment mu (Debye): 4.0733
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1055.7504
Zero-point vibrational energy (Hartree): 0.114159
Internal energy at 0 K (Hartree): -454.021063
Internal energy at 298.15 K (Hartree): -454.0134
Enthalpy at 298.15 K (Hartree): -454.012456
Free energy at 298.15 K (Hartree): -454.053219
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1561.672235665
Atomization energy at 298.15 K (kcal/mol): -1570.195062903
Atomization enthalpy at 298.15 K (kcal/mol): -1578.491986901
Atomization free energy at 298.15 K (kcal/mol): -1458.465202926