Molecule SMILES: CC1CNC(=O)OCO1
Rotational constants A, B, C (GHz): 3.49421, 1.22394, 0.95935
Dipole moment mu (Debye): 4.5344
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1209.2034
Zero-point vibrational energy (Hartree): 0.149173
Internal energy at 0 K (Hartree): -476.266856
Internal energy at 298.15 K (Hartree): -476.258547
Enthalpy at 298.15 K (Hartree): -476.257603
Free energy at 298.15 K (Hartree): -476.299919
Heat capacity at 298.15 K (cal/mol K): 31.178
Atomization energy at 0 K (kcal/mol): -1727.4952539691
Atomization energy at 298.15 K (kcal/mol): -1738.2783686251
Atomization enthalpy at 298.15 K (kcal/mol): -1748.3542806381
Atomization free energy at 298.15 K (kcal/mol): -1604.853012482