Molecule SMILES: ON=C1COCC2NC12
Rotational constants A, B, C (GHz): 3.06431, 1.35813, 1.03289
Dipole moment mu (Debye): 1.8643
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1134.3893
Zero-point vibrational energy (Hartree): 0.137503
Internal energy at 0 K (Hartree): -455.071617
Internal energy at 298.15 K (Hartree): -455.063863
Enthalpy at 298.15 K (Hartree): -455.062918
Free energy at 298.15 K (Hartree): -455.104014
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1593.0527057371
Atomization energy at 298.15 K (kcal/mol): -1603.2955351441
Atomization enthalpy at 298.15 K (kcal/mol): -1612.777823643
Atomization free energy at 298.15 K (kcal/mol): -1476.625940895