Molecule SMILES: C1CNC(=O)OCOC1
Rotational constants A, B, C (GHz): 2.34177, 1.76744, 1.1823
Dipole moment mu (Debye): 4.0568
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1056.1688
Zero-point vibrational energy (Hartree): 0.150223
Internal energy at 0 K (Hartree): -476.26137
Internal energy at 298.15 K (Hartree): -476.253466
Enthalpy at 298.15 K (Hartree): -476.252521
Free energy at 298.15 K (Hartree): -476.293853
Heat capacity at 298.15 K (cal/mol K): 30.225
Atomization energy at 0 K (kcal/mol): -1724.0527395951
Atomization energy at 298.15 K (kcal/mol): -1735.089995396
Atomization enthalpy at 298.15 K (kcal/mol): -1745.1652799
Atomization free energy at 298.15 K (kcal/mol): -1601.0465428881