Molecule SMILES: CC12CC(C1)OC=NC2
Rotational constants A, B, C (GHz): 2.83114, 1.69559, 1.29438
Dipole moment mu (Debye): 2.2207
Isotropic polarizability alpha (Bohr^3): 79.0
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1032.2895
Zero-point vibrational energy (Hartree): 0.172782
Internal energy at 0 K (Hartree): -403.153256
Internal energy at 298.15 K (Hartree): -403.145535
Enthalpy at 298.15 K (Hartree): -403.144591
Free energy at 298.15 K (Hartree): -403.184883
Heat capacity at 298.15 K (cal/mol K): 31.296
Atomization energy at 0 K (kcal/mol): -1929.2193171811
Atomization energy at 298.15 K (kcal/mol): -1942.1497676351
Atomization enthalpy at 298.15 K (kcal/mol): -1953.411671658
Atomization free energy at 298.15 K (kcal/mol): -1792.8170583421