Molecule SMILES: CC1C2C3NC3C(=O)C12
Rotational constants A, B, C (GHz): 2.28678, 1.79229, 1.42721
Dipole moment mu (Debye): 3.5085
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 996.6019
Zero-point vibrational energy (Hartree): 0.149009
Internal energy at 0 K (Hartree): -401.924332
Internal energy at 298.15 K (Hartree): -401.916701
Enthalpy at 298.15 K (Hartree): -401.915757
Free energy at 298.15 K (Hartree): -401.956382
Heat capacity at 298.15 K (cal/mol K): 30.015
Atomization energy at 0 K (kcal/mol): -1785.910066779
Atomization energy at 298.15 K (kcal/mol): -1797.119887555
Atomization enthalpy at 298.15 K (kcal/mol): -1807.195799568
Atomization free energy at 298.15 K (kcal/mol): -1663.1442060191