Molecule SMILES: c1cc([nH]c1)OC(=O)N
Rotational constants A, B, C (GHz): 5.04142, 1.06753, 0.88115
Dipole moment mu (Debye): 2.6942
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1240.9136
Zero-point vibrational energy (Hartree): 0.1139
Internal energy at 0 K (Hartree): -454.020582
Internal energy at 298.15 K (Hartree): -454.01248
Enthalpy at 298.15 K (Hartree): -454.011535
Free energy at 298.15 K (Hartree): -454.05401
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1561.370403836
Atomization energy at 298.15 K (kcal/mol): -1569.617754623
Atomization enthalpy at 298.15 K (kcal/mol): -1577.914051112
Atomization free energy at 298.15 K (kcal/mol): -1458.961562545