Molecule SMILES: CC1OC2=NCC(=O)C12
Rotational constants A, B, C (GHz): 2.62134, 1.7061, 1.1931
Dipole moment mu (Debye): 2.5029
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1024.5566
Zero-point vibrational energy (Hartree): 0.12412
Internal energy at 0 K (Hartree): -437.878663
Internal energy at 298.15 K (Hartree): -437.871014
Enthalpy at 298.15 K (Hartree): -437.87007
Free energy at 298.15 K (Hartree): -437.911014
Heat capacity at 298.15 K (cal/mol K): 28.864
Atomization energy at 0 K (kcal/mol): -1620.9191254091
Atomization energy at 298.15 K (kcal/mol): -1630.3399180261
Atomization enthalpy at 298.15 K (kcal/mol): -1639.229838029
Atomization free energy at 298.15 K (kcal/mol): -1511.4570829581