Molecule SMILES: CC12CC(OC=N)C1N2
Rotational constants A, B, C (GHz): 5.36794, 0.84646, 0.80347
Dipole moment mu (Debye): 4.0182
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1462.8358
Zero-point vibrational energy (Hartree): 0.158865
Internal energy at 0 K (Hartree): -419.166365
Internal energy at 298.15 K (Hartree): -419.157425
Enthalpy at 298.15 K (Hartree): -419.156481
Free energy at 298.15 K (Hartree): -419.200955
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -1788.8411613181
Atomization energy at 298.15 K (kcal/mol): -1800.117498048
Atomization enthalpy at 298.15 K (kcal/mol): -1810.786406066
Atomization free energy at 298.15 K (kcal/mol): -1660.6755856131