Molecule SMILES: OC(C=O)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.94335, 1.07352, 1.00933
Dipole moment mu (Debye): 3.912
Isotropic polarizability alpha (Bohr^3): 64.9
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1163.4739
Zero-point vibrational energy (Hartree): 0.100056
Internal energy at 0 K (Hartree): -473.814843
Internal energy at 298.15 K (Hartree): -473.806992
Enthalpy at 298.15 K (Hartree): -473.806048
Free energy at 298.15 K (Hartree): -473.848423
Heat capacity at 298.15 K (cal/mol K): 27.849
Atomization energy at 0 K (kcal/mol): -1444.5382681801
Atomization energy at 298.15 K (kcal/mol): -1452.054570982
Atomization enthalpy at 298.15 K (kcal/mol): -1459.758498975
Atomization free energy at 298.15 K (kcal/mol): -1348.9623723901