Molecule SMILES: COC1C2CC1C(=N)O2
Rotational constants A, B, C (GHz): 3.89881, 1.13516, 1.11022
Dipole moment mu (Debye): 3.3605
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1166.7743
Zero-point vibrational energy (Hartree): 0.148589
Internal energy at 0 K (Hartree): -439.060312
Internal energy at 298.15 K (Hartree): -439.05248
Enthalpy at 298.15 K (Hartree): -439.051536
Free energy at 298.15 K (Hartree): -439.09289
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1734.5628878361
Atomization energy at 298.15 K (kcal/mol): -1745.645951794
Atomization enthalpy at 298.15 K (kcal/mol): -1755.721863807
Atomization free energy at 298.15 K (kcal/mol): -1611.8723281561