Molecule SMILES: CC(=O)N1CC=CC1=N
Rotational constants A, B, C (GHz): 2.74058, 1.5962, 1.02125
Dipole moment mu (Debye): 3.7281
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1123.6348
Zero-point vibrational energy (Hartree): 0.136854
Internal energy at 0 K (Hartree): -418.067901
Internal energy at 298.15 K (Hartree): -418.059698
Enthalpy at 298.15 K (Hartree): -418.058754
Free energy at 298.15 K (Hartree): -418.100876
Heat capacity at 298.15 K (cal/mol K): 30.635
Atomization energy at 0 K (kcal/mol): -1727.396735056
Atomization energy at 298.15 K (kcal/mol): -1737.358440431
Atomization enthalpy at 298.15 K (kcal/mol): -1746.841356439
Atomization free energy at 298.15 K (kcal/mol): -1611.588694088