Molecule SMILES: c1nc(on1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.58199, 1.10784, 0.89214
Dipole moment mu (Debye): 2.873
Isotropic polarizability alpha (Bohr^3): 59.89
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.1364
HOMO-LUMO gap (Hartree): 0.1416
Electronic spatial extent r2 (Bohr^2): 1158.6475
Zero-point vibrational energy (Hartree): 0.064596
Internal energy at 0 K (Hartree): -488.674368
Internal energy at 298.15 K (Hartree): -488.666908
Enthalpy at 298.15 K (Hartree): -488.665964
Free energy at 298.15 K (Hartree): -488.707888
Heat capacity at 298.15 K (cal/mol K): 24.814
Atomization energy at 0 K (kcal/mol): -1208.1273899751
Atomization energy at 298.15 K (kcal/mol): -1213.222763055
Atomization enthalpy at 298.15 K (kcal/mol): -1219.147703033
Atomization free energy at 298.15 K (kcal/mol): -1132.2621793841