Molecule SMILES: CN=C1CNC(=O)CO1
Rotational constants A, B, C (GHz): 4.22523, 1.0571, 0.89205
Dipole moment mu (Debye): 1.8407
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1281.9
Zero-point vibrational energy (Hartree): 0.136542
Internal energy at 0 K (Hartree): -455.182957
Internal energy at 298.15 K (Hartree): -455.174176
Enthalpy at 298.15 K (Hartree): -455.173231
Free energy at 298.15 K (Hartree): -455.217448
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1662.919557797
Atomization energy at 298.15 K (kcal/mol): -1672.517935461
Atomization enthalpy at 298.15 K (kcal/mol): -1682.00022396
Atomization free energy at 298.15 K (kcal/mol): -1547.806796801