Molecule SMILES: CC12CN3C(=O)C1C23C
Rotational constants A, B, C (GHz): 2.59807, 1.59771, 1.33975
Dipole moment mu (Debye): 4.7002
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1038.9455
Zero-point vibrational energy (Hartree): 0.146723
Internal energy at 0 K (Hartree): -401.91541
Internal energy at 298.15 K (Hartree): -401.90711
Enthalpy at 298.15 K (Hartree): -401.906166
Free energy at 298.15 K (Hartree): -401.947984
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1780.311431481
Atomization energy at 298.15 K (kcal/mol): -1791.101448736
Atomization enthalpy at 298.15 K (kcal/mol): -1801.177360749
Atomization free energy at 298.15 K (kcal/mol): -1657.874385437