Molecule SMILES: CC12C3C4N1C4(C=O)C23
Rotational constants A, B, C (GHz): 4.26998, 1.24523, 1.19995
Dipole moment mu (Debye): 4.4006
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1067.6188
Zero-point vibrational energy (Hartree): 0.122147
Internal energy at 0 K (Hartree): -400.637447
Internal energy at 298.15 K (Hartree): -400.629668
Enthalpy at 298.15 K (Hartree): -400.628724
Free energy at 298.15 K (Hartree): -400.669862
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1606.229767228
Atomization energy at 298.15 K (kcal/mol): -1615.569611184
Atomization enthalpy at 298.15 K (kcal/mol): -1624.459531187
Atomization free energy at 298.15 K (kcal/mol): -1497.0639090251