Molecule SMILES: NC(=O)C12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.07579, 1.40749, 1.21956
Dipole moment mu (Debye): 2.9751
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 993.818
Zero-point vibrational energy (Hartree): 0.112578
Internal energy at 0 K (Hartree): -416.712772
Internal energy at 298.15 K (Hartree): -416.705383
Enthalpy at 298.15 K (Hartree): -416.704438
Free energy at 298.15 K (Hartree): -416.744954
Heat capacity at 298.15 K (cal/mol K): 28.156
Atomization energy at 0 K (kcal/mol): -1504.892711309
Atomization energy at 298.15 K (kcal/mol): -1513.588103522
Atomization enthalpy at 298.15 K (kcal/mol): -1521.884400011
Atomization free energy at 298.15 K (kcal/mol): -1401.958017476