Molecule SMILES: CC1=NCC2(CN12)C=O
Rotational constants A, B, C (GHz): 3.68693, 1.21445, 1.07767
Dipole moment mu (Debye): 3.094
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1146.4326
Zero-point vibrational energy (Hartree): 0.13554
Internal energy at 0 K (Hartree): -418.010169
Internal energy at 298.15 K (Hartree): -418.001996
Enthalpy at 298.15 K (Hartree): -418.001052
Free energy at 298.15 K (Hartree): -418.042985
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1691.1693854681
Atomization energy at 298.15 K (kcal/mol): -1701.1499161131
Atomization enthalpy at 298.15 K (kcal/mol): -1710.632832121
Atomization free energy at 298.15 K (kcal/mol): -1575.261570569