Molecule SMILES: CC1C2C3NC3C(O)C12
Rotational constants A, B, C (GHz): 2.17126, 1.84106, 1.53828
Dipole moment mu (Debye): 2.6092
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 996.2912
Zero-point vibrational energy (Hartree): 0.173091
Internal energy at 0 K (Hartree): -403.10474
Internal energy at 298.15 K (Hartree): -403.096811
Enthalpy at 298.15 K (Hartree): -403.095867
Free energy at 298.15 K (Hartree): -403.136782
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1898.775090537
Atomization energy at 298.15 K (kcal/mol): -1911.5750191191
Atomization enthalpy at 298.15 K (kcal/mol): -1922.836923142
Atomization free energy at 298.15 K (kcal/mol): -1762.633247933