Molecule SMILES: C1COC(=O)C(=N1)N
Rotational constants A, B, C (GHz): 3.19608, 2.34296, 1.42597
Dipole moment mu (Debye): 1.9965
Isotropic polarizability alpha (Bohr^3): 60.5
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 828.0618
Zero-point vibrational energy (Hartree): 0.109447
Internal energy at 0 K (Hartree): -415.906226
Internal energy at 298.15 K (Hartree): -415.899388
Enthalpy at 298.15 K (Hartree): -415.898444
Free energy at 298.15 K (Hartree): -415.937116
Heat capacity at 298.15 K (cal/mol K): 25.959
Atomization energy at 0 K (kcal/mol): -1393.45903558
Atomization energy at 298.15 K (kcal/mol): -1401.61037749
Atomization enthalpy at 298.15 K (kcal/mol): -1409.314932992
Atomization free energy at 298.15 K (kcal/mol): -1298.584694852