Molecule SMILES: N=C1OC2C=CC(=O)C12
Rotational constants A, B, C (GHz): 2.65246, 1.83409, 1.23173
Dipole moment mu (Debye): 4.392
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0736
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 961.3834
Zero-point vibrational energy (Hartree): 0.102386
Internal energy at 0 K (Hartree): -436.708987
Internal energy at 298.15 K (Hartree): -436.702222
Enthalpy at 298.15 K (Hartree): -436.701278
Free energy at 298.15 K (Hartree): -436.740473
Heat capacity at 298.15 K (cal/mol K): 25.933
Atomization energy at 0 K (kcal/mol): -1514.788528239
Atomization energy at 298.15 K (kcal/mol): -1522.9869333241
Atomization enthalpy at 298.15 K (kcal/mol): -1530.690861317
Atomization free energy at 298.15 K (kcal/mol): -1418.1546522751