Molecule SMILES: C1C(=CC(=O)OC=N1)N
Rotational constants A, B, C (GHz): 2.49602, 1.65563, 1.04615
Dipole moment mu (Debye): 5.331
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1079.564
Zero-point vibrational energy (Hartree): 0.113727
Internal energy at 0 K (Hartree): -453.984821
Internal energy at 298.15 K (Hartree): -453.976889
Enthalpy at 298.15 K (Hartree): -453.975945
Free energy at 298.15 K (Hartree): -454.017436
Heat capacity at 298.15 K (cal/mol K): 29.653
Atomization energy at 0 K (kcal/mol): -1538.9300544871
Atomization energy at 298.15 K (kcal/mol): -1547.2840818041
Atomization enthalpy at 298.15 K (kcal/mol): -1555.5810058021
Atomization free energy at 298.15 K (kcal/mol): -1436.011048379