Molecule SMILES: CC(C=O)C1=CON=N1
Rotational constants A, B, C (GHz): 3.68821, 1.05218, 0.92814
Dipole moment mu (Debye): 2.6219
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1229.1543
Zero-point vibrational energy (Hartree): 0.110691
Internal energy at 0 K (Hartree): -453.931441
Internal energy at 298.15 K (Hartree): -453.923079
Enthalpy at 298.15 K (Hartree): -453.922135
Free energy at 298.15 K (Hartree): -453.965778
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1505.4336240671
Atomization energy at 298.15 K (kcal/mol): -1513.517822514
Atomization enthalpy at 298.15 K (kcal/mol): -1521.8147465121
Atomization free energy at 298.15 K (kcal/mol): -1403.5951884571