Molecule SMILES: N=COCC1=CC=CN1
Rotational constants A, B, C (GHz): 3.76612, 0.939, 0.89222
Dipole moment mu (Debye): 1.9389
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1343.431
Zero-point vibrational energy (Hartree): 0.137519
Internal energy at 0 K (Hartree): -418.03745
Internal energy at 298.15 K (Hartree): -418.029019
Enthalpy at 298.15 K (Hartree): -418.028075
Free energy at 298.15 K (Hartree): -418.072116
Heat capacity at 298.15 K (cal/mol K): 30.335
Atomization energy at 0 K (kcal/mol): -1708.288458497
Atomization energy at 298.15 K (kcal/mol): -1718.10709182
Atomization enthalpy at 298.15 K (kcal/mol): -1727.590007828
Atomization free energy at 298.15 K (kcal/mol): -1593.541535248