Molecule SMILES: OC12C3C4C1N4C(=O)C23
Rotational constants A, B, C (GHz): 3.24553, 1.74739, 1.47227
Dipole moment mu (Debye): 3.3378
Isotropic polarizability alpha (Bohr^3): 63.81
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 873.7543
Zero-point vibrational energy (Hartree): 0.101302
Internal energy at 0 K (Hartree): -436.631583
Internal energy at 298.15 K (Hartree): -436.625176
Enthalpy at 298.15 K (Hartree): -436.624232
Free energy at 298.15 K (Hartree): -436.662176
Heat capacity at 298.15 K (cal/mol K): 26.104
Atomization energy at 0 K (kcal/mol): -1466.216821603
Atomization energy at 298.15 K (kcal/mol): -1474.63987491
Atomization enthalpy at 298.15 K (kcal/mol): -1482.343802903
Atomization free energy at 298.15 K (kcal/mol): -1369.022580102