Molecule SMILES: CC12C3C4C3N1C(=O)C24
Rotational constants A, B, C (GHz): 2.75059, 2.04781, 1.56844
Dipole moment mu (Debye): 3.9099
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 879.508
Zero-point vibrational energy (Hartree): 0.124638
Internal energy at 0 K (Hartree): -400.679608
Internal energy at 298.15 K (Hartree): -400.672832
Enthalpy at 298.15 K (Hartree): -400.671888
Free energy at 298.15 K (Hartree): -400.710586
Heat capacity at 298.15 K (cal/mol K): 27.309
Atomization energy at 0 K (kcal/mol): -1632.686174177
Atomization energy at 298.15 K (kcal/mol): -1642.6554096601
Atomization enthalpy at 298.15 K (kcal/mol): -1651.545329663
Atomization free energy at 298.15 K (kcal/mol): -1522.618585541