Molecule SMILES: CC12CN1C(=O)NC2=N
Rotational constants A, B, C (GHz): 2.71974, 1.68676, 1.20258
Dipole moment mu (Debye): 2.2372
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1020.5447
Zero-point vibrational energy (Hartree): 0.125596
Internal energy at 0 K (Hartree): -434.103461
Internal energy at 298.15 K (Hartree): -434.095686
Enthalpy at 298.15 K (Hartree): -434.094742
Free energy at 298.15 K (Hartree): -434.135603
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1601.106783752
Atomization energy at 298.15 K (kcal/mol): -1610.447882726
Atomization enthalpy at 298.15 K (kcal/mol): -1619.337802729
Atomization free energy at 298.15 K (kcal/mol): -1491.153401754