Molecule SMILES: CC12C3C4C1N4C(=O)C23
Rotational constants A, B, C (GHz): 3.18115, 1.72854, 1.45808
Dipole moment mu (Debye): 4.568
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 924.2936
Zero-point vibrational energy (Hartree): 0.124923
Internal energy at 0 K (Hartree): -400.712753
Internal energy at 298.15 K (Hartree): -400.705944
Enthalpy at 298.15 K (Hartree): -400.705
Free energy at 298.15 K (Hartree): -400.743787
Heat capacity at 298.15 K (cal/mol K): 27.339
Atomization energy at 0 K (kcal/mol): -1653.4849599821
Atomization energy at 298.15 K (kcal/mol): -1663.433487668
Atomization enthalpy at 298.15 K (kcal/mol): -1672.323407671
Atomization free energy at 298.15 K (kcal/mol): -1543.4525118501