Molecule SMILES: NC1=CC(=NO)C2OC12
Rotational constants A, B, C (GHz): 3.05469, 1.3115, 0.96835
Dipole moment mu (Debye): 3.1351
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1157.5742
Zero-point vibrational energy (Hartree): 0.112976
Internal energy at 0 K (Hartree): -453.890337
Internal energy at 298.15 K (Hartree): -453.882557
Enthalpy at 298.15 K (Hartree): -453.881613
Free energy at 298.15 K (Hartree): -453.922393
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1479.640494131
Atomization energy at 298.15 K (kcal/mol): -1488.089902816
Atomization enthalpy at 298.15 K (kcal/mol): -1496.386826814
Atomization free energy at 298.15 K (kcal/mol): -1376.370710492