Molecule SMILES: CC1=CNC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.34293, 1.41731, 1.07745
Dipole moment mu (Debye): 3.8279
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1095.5555
Zero-point vibrational energy (Hartree): 0.125366
Internal energy at 0 K (Hartree): -437.916273
Internal energy at 298.15 K (Hartree): -437.908585
Enthalpy at 298.15 K (Hartree): -437.907641
Free energy at 298.15 K (Hartree): -437.94842
Heat capacity at 298.15 K (cal/mol K): 29.328
Atomization energy at 0 K (kcal/mol): -1644.519738899
Atomization energy at 298.15 K (kcal/mol): -1653.9160586651
Atomization enthalpy at 298.15 K (kcal/mol): -1662.805978668
Atomization free energy at 298.15 K (kcal/mol): -1534.929684612