Molecule SMILES: ON=C1C2OC1C1NC21
Rotational constants A, B, C (GHz): 3.18237, 1.50704, 1.33065
Dipole moment mu (Debye): 2.2615
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 969.1343
Zero-point vibrational energy (Hartree): 0.113242
Internal energy at 0 K (Hartree): -453.810398
Internal energy at 298.15 K (Hartree): -453.803503
Enthalpy at 298.15 K (Hartree): -453.802558
Free energy at 298.15 K (Hartree): -453.841657
Heat capacity at 298.15 K (cal/mol K): 27.538
Atomization energy at 0 K (kcal/mol): -1429.4780521801
Atomization energy at 298.15 K (kcal/mol): -1438.48280633
Atomization enthalpy at 298.15 K (kcal/mol): -1446.779102819
Atomization free energy at 298.15 K (kcal/mol): -1325.708143868