Molecule SMILES: C1CN2C(=O)COC2=N1
Rotational constants A, B, C (GHz): 3.11525, 1.70578, 1.12555
Dipole moment mu (Debye): 0.9069
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1011.7647
Zero-point vibrational energy (Hartree): 0.115847
Internal energy at 0 K (Hartree): -454.000284
Internal energy at 298.15 K (Hartree): -453.993224
Enthalpy at 298.15 K (Hartree): -453.992279
Free energy at 298.15 K (Hartree): -454.032312
Heat capacity at 298.15 K (cal/mol K): 25.851
Atomization energy at 0 K (kcal/mol): -1548.6332261541
Atomization energy at 298.15 K (kcal/mol): -1557.534441319
Atomization enthalpy at 298.15 K (kcal/mol): -1565.830737808
Atomization free energy at 298.15 K (kcal/mol): -1445.345872263