Molecule SMILES: CC12NC(C3NC13)C2=O
Rotational constants A, B, C (GHz): 2.66512, 1.84865, 1.42811
Dipole moment mu (Debye): 1.6994
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 944.9761
Zero-point vibrational energy (Hartree): 0.137223
Internal energy at 0 K (Hartree): -417.950758
Internal energy at 298.15 K (Hartree): -417.943436
Enthalpy at 298.15 K (Hartree): -417.942492
Free energy at 298.15 K (Hartree): -417.982238
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1653.888448269
Atomization energy at 298.15 K (kcal/mol): -1664.4029890731
Atomization enthalpy at 298.15 K (kcal/mol): -1673.885905081
Atomization free energy at 298.15 K (kcal/mol): -1537.142281346