Molecule SMILES: c1nc(on1)C=O
Rotational constants A, B, C (GHz): 8.84153, 2.16187, 1.73712
Dipole moment mu (Debye): 2.4151
Isotropic polarizability alpha (Bohr^3): 46.88
HOMO energy (Hartree): -0.2942
LUMO energy (Hartree): -0.1053
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 633.355
Zero-point vibrational energy (Hartree): 0.0557
Internal energy at 0 K (Hartree): -375.370023
Internal energy at 298.15 K (Hartree): -375.364682
Enthalpy at 298.15 K (Hartree): -375.363738
Free energy at 298.15 K (Hartree): -375.399489
Heat capacity at 298.15 K (cal/mol K): 17.899
Atomization energy at 0 K (kcal/mol): -961.520118029
Atomization energy at 298.15 K (kcal/mol): -966.167449683
Atomization enthalpy at 298.15 K (kcal/mol): -970.907652669
Atomization free energy at 298.15 K (kcal/mol): -901.621246434