Molecule SMILES: c1c[nH]cc1OC(=O)N
Rotational constants A, B, C (GHz): 5.02547, 1.01704, 0.85557
Dipole moment mu (Debye): 2.9713
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1273.1739
Zero-point vibrational energy (Hartree): 0.113922
Internal energy at 0 K (Hartree): -454.014847
Internal energy at 298.15 K (Hartree): -454.006656
Enthalpy at 298.15 K (Hartree): -454.005712
Free energy at 298.15 K (Hartree): -454.048998
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1557.771639721
Atomization energy at 298.15 K (kcal/mol): -1565.963142207
Atomization enthalpy at 298.15 K (kcal/mol): -1574.260066205
Atomization free energy at 298.15 K (kcal/mol): -1455.816487437