Molecule SMILES: CC(=O)NC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.11879, 1.04925, 0.96401
Dipole moment mu (Debye): 4.0703
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1279.7619
Zero-point vibrational energy (Hartree): 0.159235
Internal energy at 0 K (Hartree): -419.163326
Internal energy at 298.15 K (Hartree): -419.154425
Enthalpy at 298.15 K (Hartree): -419.153481
Free energy at 298.15 K (Hartree): -419.198787
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1786.934161467
Atomization energy at 298.15 K (kcal/mol): -1798.2349710481
Atomization enthalpy at 298.15 K (kcal/mol): -1808.903879066
Atomization free energy at 298.15 K (kcal/mol): -1659.315146101