Molecule SMILES: CC12CC(N1)C(=N)OC2
Rotational constants A, B, C (GHz): 3.54495, 1.43917, 1.22892
Dipole moment mu (Debye): 3.9978
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1060.3615
Zero-point vibrational energy (Hartree): 0.161498
Internal energy at 0 K (Hartree): -419.200451
Internal energy at 298.15 K (Hartree): -419.192687
Enthalpy at 298.15 K (Hartree): -419.191743
Free energy at 298.15 K (Hartree): -419.232353
Heat capacity at 298.15 K (cal/mol K): 30.911
Atomization energy at 0 K (kcal/mol): -1810.230433092
Atomization energy at 298.15 K (kcal/mol): -1822.244720406
Atomization enthalpy at 298.15 K (kcal/mol): -1832.913628424
Atomization free energy at 298.15 K (kcal/mol): -1680.378113195