Molecule SMILES: CC12CC1(C)OC(=N)C2
Rotational constants A, B, C (GHz): 2.62391, 1.51626, 1.16476
Dipole moment mu (Debye): 3.2324
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1132.6833
Zero-point vibrational energy (Hartree): 0.170425
Internal energy at 0 K (Hartree): -403.171423
Internal energy at 298.15 K (Hartree): -403.16266
Enthalpy at 298.15 K (Hartree): -403.161716
Free energy at 298.15 K (Hartree): -403.204381
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1940.6192731841
Atomization energy at 298.15 K (kcal/mol): -1952.8958592601
Atomization enthalpy at 298.15 K (kcal/mol): -1964.157763283
Atomization free energy at 298.15 K (kcal/mol): -1805.0522288241