Molecule SMILES: CC12CC3(C1)OC(=N)C23
Rotational constants A, B, C (GHz): 3.44123, 1.3886, 1.19311
Dipole moment mu (Debye): 2.8774
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1080.2151
Zero-point vibrational energy (Hartree): 0.147176
Internal energy at 0 K (Hartree): -401.828353
Internal energy at 298.15 K (Hartree): -401.820793
Enthalpy at 298.15 K (Hartree): -401.819849
Free energy at 298.15 K (Hartree): -401.859982
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1725.6823804681
Atomization energy at 298.15 K (kcal/mol): -1736.936754383
Atomization enthalpy at 298.15 K (kcal/mol): -1747.012666396
Atomization free energy at 298.15 K (kcal/mol): -1602.6523384191