Molecule SMILES: C1CN1C2=CC(=O)NC2
Rotational constants A, B, C (GHz): 4.51015, 1.02725, 0.87352
Dipole moment mu (Debye): 5.1522
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1290.5101
Zero-point vibrational energy (Hartree): 0.137336
Internal energy at 0 K (Hartree): -418.025796
Internal energy at 298.15 K (Hartree): -418.017751
Enthalpy at 298.15 K (Hartree): -418.016806
Free energy at 298.15 K (Hartree): -418.058853
Heat capacity at 298.15 K (cal/mol K): 29.882
Atomization energy at 0 K (kcal/mol): -1700.9754686111
Atomization energy at 298.15 K (kcal/mol): -1711.036320408
Atomization enthalpy at 298.15 K (kcal/mol): -1720.518608907
Atomization free energy at 298.15 K (kcal/mol): -1585.2188833811