Molecule SMILES: C1C(CO1)(CNC=O)O
Rotational constants A, B, C (GHz): 3.4314, 1.0922, 0.98025
Dipole moment mu (Debye): 4.205
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1225.6155
Zero-point vibrational energy (Hartree): 0.147418
Internal energy at 0 K (Hartree): -476.222522
Internal energy at 298.15 K (Hartree): -476.213721
Enthalpy at 298.15 K (Hartree): -476.212776
Free energy at 298.15 K (Hartree): -476.256756
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1699.6752699631
Atomization energy at 298.15 K (kcal/mol): -1710.1496501911
Atomization enthalpy at 298.15 K (kcal/mol): -1720.2249346951
Atomization free energy at 298.15 K (kcal/mol): -1577.767841515