Molecule SMILES: COC(=N)NC(=O)OC
Rotational constants A, B, C (GHz): 4.27133, 0.86936, 0.72897
Dipole moment mu (Debye): 2.2869
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1529.0022
Zero-point vibrational energy (Hartree): 0.134467
Internal energy at 0 K (Hartree): -492.324412
Internal energy at 298.15 K (Hartree): -492.314238
Enthalpy at 298.15 K (Hartree): -492.313294
Free energy at 298.15 K (Hartree): -492.361384
Heat capacity at 298.15 K (cal/mol K): 33.964
Atomization energy at 0 K (kcal/mol): -1615.007990629
Atomization energy at 298.15 K (kcal/mol): -1623.731620747
Atomization enthalpy at 298.15 K (kcal/mol): -1633.214536755
Atomization free energy at 298.15 K (kcal/mol): -1501.19605579