Molecule SMILES: NC1=CC(=NO)C(O)C1
Rotational constants A, B, C (GHz): 2.35829, 1.34146, 0.89348
Dipole moment mu (Debye): 3.1421
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1259.367
Zero-point vibrational energy (Hartree): 0.136002
Internal energy at 0 K (Hartree): -455.123879
Internal energy at 298.15 K (Hartree): -455.114869
Enthalpy at 298.15 K (Hartree): -455.113925
Free energy at 298.15 K (Hartree): -455.158092
Heat capacity at 298.15 K (cal/mol K): 33.921
Atomization energy at 0 K (kcal/mol): -1625.847581095
Atomization energy at 298.15 K (kcal/mol): -1635.302259198
Atomization enthalpy at 298.15 K (kcal/mol): -1644.785175206
Atomization free energy at 298.15 K (kcal/mol): -1510.560372597