Molecule SMILES: CC1(O)CNC(=O)OC1
Rotational constants A, B, C (GHz): 3.4138, 1.25155, 1.1317
Dipole moment mu (Debye): 4.3182
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1121.5024
Zero-point vibrational energy (Hartree): 0.148211
Internal energy at 0 K (Hartree): -476.274133
Internal energy at 298.15 K (Hartree): -476.265466
Enthalpy at 298.15 K (Hartree): -476.264522
Free energy at 298.15 K (Hartree): -476.307292
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1732.0616369621
Atomization energy at 298.15 K (kcal/mol): -1742.6201033961
Atomization enthalpy at 298.15 K (kcal/mol): -1752.6960154091
Atomization free energy at 298.15 K (kcal/mol): -1609.479636339