Molecule SMILES: CC12C3CC1OC(=N)C23
Rotational constants A, B, C (GHz): 2.83646, 1.60832, 1.43275
Dipole moment mu (Debye): 3.5068
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 996.4125
Zero-point vibrational energy (Hartree): 0.149495
Internal energy at 0 K (Hartree): -401.945632
Internal energy at 298.15 K (Hartree): -401.938332
Enthalpy at 298.15 K (Hartree): -401.937388
Free energy at 298.15 K (Hartree): -401.97713
Heat capacity at 298.15 K (cal/mol K): 29.271
Atomization energy at 0 K (kcal/mol): -1799.2760084791
Atomization energy at 298.15 K (kcal/mol): -1810.6935347341
Atomization enthalpy at 298.15 K (kcal/mol): -1820.769446747
Atomization free energy at 298.15 K (kcal/mol): -1676.163762751