Molecule SMILES: CC12CC(=O)N1C=NC2
Rotational constants A, B, C (GHz): 2.54086, 1.7816, 1.30409
Dipole moment mu (Debye): 3.0597
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 996.4197
Zero-point vibrational energy (Hartree): 0.136882
Internal energy at 0 K (Hartree): -418.037184
Internal energy at 298.15 K (Hartree): -418.029564
Enthalpy at 298.15 K (Hartree): -418.028619
Free energy at 298.15 K (Hartree): -418.069317
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1708.1215411031
Atomization energy at 298.15 K (kcal/mol): -1718.449084225
Atomization enthalpy at 298.15 K (kcal/mol): -1727.931372724
Atomization free energy at 298.15 K (kcal/mol): -1591.7851375571