Molecule SMILES: CC1C2N1C(=O)NC2=N
Rotational constants A, B, C (GHz): 2.17693, 1.79577, 1.05846
Dipole moment mu (Debye): 2.0633
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1108.3427
Zero-point vibrational energy (Hartree): 0.125822
Internal energy at 0 K (Hartree): -434.102914
Internal energy at 298.15 K (Hartree): -434.09519
Enthalpy at 298.15 K (Hartree): -434.094246
Free energy at 298.15 K (Hartree): -434.135142
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1600.763536329
Atomization energy at 298.15 K (kcal/mol): -1610.136638262
Atomization enthalpy at 298.15 K (kcal/mol): -1619.026558265
Atomization free energy at 298.15 K (kcal/mol): -1490.864120105