Molecule SMILES: c1cc([nH]c1)CNC=O
Rotational constants A, B, C (GHz): 3.71757, 1.13839, 0.93102
Dipole moment mu (Debye): 2.8003
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1231.4913
Zero-point vibrational energy (Hartree): 0.1386
Internal energy at 0 K (Hartree): -418.074074
Internal energy at 298.15 K (Hartree): -418.065969
Enthalpy at 298.15 K (Hartree): -418.065025
Free energy at 298.15 K (Hartree): -418.107221
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1731.270348113
Atomization energy at 298.15 K (kcal/mol): -1741.29354937
Atomization enthalpy at 298.15 K (kcal/mol): -1750.776465378
Atomization free energy at 298.15 K (kcal/mol): -1615.570238693