Molecule SMILES: ON=C1COC2CNC12
Rotational constants A, B, C (GHz): 3.59472, 1.2567, 1.04195
Dipole moment mu (Debye): 1.643
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1138.38
Zero-point vibrational energy (Hartree): 0.136983
Internal energy at 0 K (Hartree): -455.072216
Internal energy at 298.15 K (Hartree): -455.06436
Enthalpy at 298.15 K (Hartree): -455.063416
Free energy at 298.15 K (Hartree): -455.104923
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1593.4285836281
Atomization energy at 298.15 K (kcal/mol): -1603.607407117
Atomization enthalpy at 298.15 K (kcal/mol): -1613.090323125
Atomization free energy at 298.15 K (kcal/mol): -1477.196346576