Molecule SMILES: CC12CN1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.71637, 1.69543, 1.20764
Dipole moment mu (Debye): 1.9876
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1001.3454
Zero-point vibrational energy (Hartree): 0.113382
Internal energy at 0 K (Hartree): -454.004925
Internal energy at 298.15 K (Hartree): -453.997274
Enthalpy at 298.15 K (Hartree): -453.99633
Free energy at 298.15 K (Hartree): -454.037057
Heat capacity at 298.15 K (cal/mol K): 28.745
Atomization energy at 0 K (kcal/mol): -1551.5454954231
Atomization energy at 298.15 K (kcal/mol): -1560.075852769
Atomization enthalpy at 298.15 K (kcal/mol): -1568.372776767
Atomization free energy at 298.15 K (kcal/mol): -1448.323402468