Molecule SMILES: CC12CC3(O)C1N2C3=N
Rotational constants A, B, C (GHz): 3.02565, 1.58826, 1.24979
Dipole moment mu (Debye): 2.0057
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1026.0294
Zero-point vibrational energy (Hartree): 0.135349
Internal energy at 0 K (Hartree): -417.952988
Internal energy at 298.15 K (Hartree): -417.945019
Enthalpy at 298.15 K (Hartree): -417.944074
Free energy at 298.15 K (Hartree): -417.984965
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1655.2877933391
Atomization energy at 298.15 K (kcal/mol): -1665.39633582
Atomization enthalpy at 298.15 K (kcal/mol): -1674.8786243191
Atomization free energy at 298.15 K (kcal/mol): -1538.853498389