Molecule SMILES: CC1=COC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.20517, 1.4186, 0.98933
Dipole moment mu (Debye): 1.8286
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1126.9332
Zero-point vibrational energy (Hartree): 0.114114
Internal energy at 0 K (Hartree): -454.019094
Internal energy at 298.15 K (Hartree): -454.011288
Enthalpy at 298.15 K (Hartree): -454.010344
Free energy at 298.15 K (Hartree): -454.051559
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1560.4366704441
Atomization energy at 298.15 K (kcal/mol): -1568.869763895
Atomization enthalpy at 298.15 K (kcal/mol): -1577.166687893
Atomization free energy at 298.15 K (kcal/mol): -1457.4235379861