Molecule SMILES: NC(=O)C12C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.05007, 1.43721, 1.25296
Dipole moment mu (Debye): 2.5572
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 980.3914
Zero-point vibrational energy (Hartree): 0.112983
Internal energy at 0 K (Hartree): -416.714181
Internal energy at 298.15 K (Hartree): -416.707056
Enthalpy at 298.15 K (Hartree): -416.706111
Free energy at 298.15 K (Hartree): -416.745978
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1505.77687149
Atomization energy at 298.15 K (kcal/mol): -1514.637926079
Atomization enthalpy at 298.15 K (kcal/mol): -1522.934222568
Atomization free energy at 298.15 K (kcal/mol): -1402.600586692