Molecule SMILES: CC12NC1C(=O)NC2=N
Rotational constants A, B, C (GHz): 2.73446, 1.62925, 1.16677
Dipole moment mu (Debye): 1.8056
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1040.7091
Zero-point vibrational energy (Hartree): 0.125888
Internal energy at 0 K (Hartree): -434.09653
Internal energy at 298.15 K (Hartree): -434.088756
Enthalpy at 298.15 K (Hartree): -434.087812
Free energy at 298.15 K (Hartree): -434.12863
Heat capacity at 298.15 K (cal/mol K): 29.911
Atomization energy at 0 K (kcal/mol): -1596.757518873
Atomization energy at 298.15 K (kcal/mol): -1606.099245356
Atomization enthalpy at 298.15 K (kcal/mol): -1614.989165359
Atomization free energy at 298.15 K (kcal/mol): -1486.777781497