Molecule SMILES: CC1C2C3NC3(C=O)C12
Rotational constants A, B, C (GHz): 2.23716, 1.89648, 1.25222
Dipole moment mu (Debye): 3.0971
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1029.5976
Zero-point vibrational energy (Hartree): 0.147524
Internal energy at 0 K (Hartree): -401.900627
Internal energy at 298.15 K (Hartree): -401.892533
Enthalpy at 298.15 K (Hartree): -401.891588
Free energy at 298.15 K (Hartree): -401.93329
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1771.034965934
Atomization energy at 298.15 K (kcal/mol): -1781.9542500431
Atomization enthalpy at 298.15 K (kcal/mol): -1792.029534547
Atomization free energy at 298.15 K (kcal/mol): -1648.653768191