Molecule SMILES: c1c(oc(=O)[nH]c1=O)N
Rotational constants A, B, C (GHz): 2.11379, 1.88094, 0.99571
Dipole moment mu (Debye): 4.703
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1077.111
Zero-point vibrational energy (Hartree): 0.090738
Internal energy at 0 K (Hartree): -489.984603
Internal energy at 298.15 K (Hartree): -489.97709
Enthalpy at 298.15 K (Hartree): -489.976146
Free energy at 298.15 K (Hartree): -490.016673
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1402.460024676
Atomization energy at 298.15 K (kcal/mol): -1409.299245267
Atomization enthalpy at 298.15 K (kcal/mol): -1416.4101772551
Atomization free energy at 298.15 K (kcal/mol): -1312.3139642631