Molecule SMILES: C1C=CC=CNC(=O)O1
Rotational constants A, B, C (GHz): 2.76796, 1.56106, 1.08903
Dipole moment mu (Debye): 3.9673
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1075.7729
Zero-point vibrational energy (Hartree): 0.126976
Internal energy at 0 K (Hartree): -437.919279
Internal energy at 298.15 K (Hartree): -437.911757
Enthalpy at 298.15 K (Hartree): -437.910812
Free energy at 298.15 K (Hartree): -437.951656
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1646.4060309531
Atomization energy at 298.15 K (kcal/mol): -1655.9065172131
Atomization enthalpy at 298.15 K (kcal/mol): -1664.795809707
Atomization free energy at 298.15 K (kcal/mol): -1536.960303736