Molecule SMILES: CC1NC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.57606, 1.92298, 1.32813
Dipole moment mu (Debye): 3.3771
Isotropic polarizability alpha (Bohr^3): 59.55
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 881.835
Zero-point vibrational energy (Hartree): 0.10813
Internal energy at 0 K (Hartree): -415.928517
Internal energy at 298.15 K (Hartree): -415.921208
Enthalpy at 298.15 K (Hartree): -415.920264
Free energy at 298.15 K (Hartree): -415.960555
Heat capacity at 298.15 K (cal/mol K): 26.489
Atomization energy at 0 K (kcal/mol): -1407.446838699
Atomization energy at 298.15 K (kcal/mol): -1415.30262387
Atomization enthalpy at 298.15 K (kcal/mol): -1423.007179372
Atomization free energy at 298.15 K (kcal/mol): -1313.292878303