Molecule SMILES: C1COC(=NCC1=O)N
Rotational constants A, B, C (GHz): 3.04244, 1.34099, 1.02268
Dipole moment mu (Debye): 3.9756
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1144.4556
Zero-point vibrational energy (Hartree): 0.137073
Internal energy at 0 K (Hartree): -455.172653
Internal energy at 298.15 K (Hartree): -455.16423
Enthalpy at 298.15 K (Hartree): -455.163286
Free energy at 298.15 K (Hartree): -455.206264
Heat capacity at 298.15 K (cal/mol K): 31.287
Atomization energy at 0 K (kcal/mol): -1656.453705061
Atomization energy at 298.15 K (kcal/mol): -1666.276730947
Atomization enthalpy at 298.15 K (kcal/mol): -1675.759646955
Atomization free energy at 298.15 K (kcal/mol): -1540.788736145