Molecule SMILES: CC1C2CC3(O)CN2C13
Rotational constants A, B, C (GHz): 2.67905, 1.71142, 1.40963
Dipole moment mu (Debye): 2.3311
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1008.4187
Zero-point vibrational energy (Hartree): 0.172462
Internal energy at 0 K (Hartree): -403.096355
Internal energy at 298.15 K (Hartree): -403.088721
Enthalpy at 298.15 K (Hartree): -403.087777
Free energy at 298.15 K (Hartree): -403.12794
Heat capacity at 298.15 K (cal/mol K): 31.395
Atomization energy at 0 K (kcal/mol): -1893.5134275721
Atomization energy at 298.15 K (kcal/mol): -1906.4984713091
Atomization enthalpy at 298.15 K (kcal/mol): -1917.760375332
Atomization free energy at 298.15 K (kcal/mol): -1757.0848133551