Molecule SMILES: c1c[nH]c(c1C(=O)N)O
Rotational constants A, B, C (GHz): 2.89699, 1.54537, 1.00801
Dipole moment mu (Debye): 3.2425
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1093.5349
Zero-point vibrational energy (Hartree): 0.11424
Internal energy at 0 K (Hartree): -454.032721
Internal energy at 298.15 K (Hartree): -454.024812
Enthalpy at 298.15 K (Hartree): -454.023868
Free energy at 298.15 K (Hartree): -454.064986
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1568.987735587
Atomization energy at 298.15 K (kcal/mol): -1577.356195611
Atomization enthalpy at 298.15 K (kcal/mol): -1585.653119609
Atomization free energy at 298.15 K (kcal/mol): -1465.849101329