Molecule SMILES: O=C1NC2C1C=CC2=O
Rotational constants A, B, C (GHz): 3.39848, 1.48184, 1.19349
Dipole moment mu (Debye): 1.9736
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 986.7768
Zero-point vibrational energy (Hartree): 0.102611
Internal energy at 0 K (Hartree): -436.733126
Internal energy at 298.15 K (Hartree): -436.726208
Enthalpy at 298.15 K (Hartree): -436.725264
Free energy at 298.15 K (Hartree): -436.764749
Heat capacity at 298.15 K (cal/mol K): 26.313
Atomization energy at 0 K (kcal/mol): -1529.9359679901
Atomization energy at 298.15 K (kcal/mol): -1538.0383641981
Atomization enthalpy at 298.15 K (kcal/mol): -1545.742292191
Atomization free energy at 298.15 K (kcal/mol): -1433.388060759