Molecule SMILES: CC12OC1C(=O)NC2=N
Rotational constants A, B, C (GHz): 2.7878, 1.63911, 1.16521
Dipole moment mu (Debye): 1.824
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1024.6737
Zero-point vibrational energy (Hartree): 0.112944
Internal energy at 0 K (Hartree): -453.977838
Internal energy at 298.15 K (Hartree): -453.970099
Enthalpy at 298.15 K (Hartree): -453.969155
Free energy at 298.15 K (Hartree): -454.009983
Heat capacity at 298.15 K (cal/mol K): 29.297
Atomization energy at 0 K (kcal/mol): -1534.5481591401
Atomization energy at 298.15 K (kcal/mol): -1543.023295694
Atomization enthalpy at 298.15 K (kcal/mol): -1551.320219692
Atomization free energy at 298.15 K (kcal/mol): -1431.334223802