Molecule SMILES: O=C1C2N3CC2(C#N)C13
Rotational constants A, B, C (GHz): 2.65954, 1.71421, 1.20163
Dipole moment mu (Debye): 3.336
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 972.1522
Zero-point vibrational energy (Hartree): 0.089454
Internal energy at 0 K (Hartree): -415.523637
Internal energy at 298.15 K (Hartree): -415.516854
Enthalpy at 298.15 K (Hartree): -415.515909
Free energy at 298.15 K (Hartree): -415.555113
Heat capacity at 298.15 K (cal/mol K): 25.702
Atomization energy at 0 K (kcal/mol): -1386.551416508
Atomization energy at 298.15 K (kcal/mol): -1393.8499736871
Atomization enthalpy at 298.15 K (kcal/mol): -1400.960278166
Atomization free energy at 298.15 K (kcal/mol): -1296.5446630931