Molecule SMILES: O=C(C#N)C1CN2CC12
Rotational constants A, B, C (GHz): 3.34033, 1.21183, 1.06585
Dipole moment mu (Debye): 2.1698
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1118.4586
Zero-point vibrational energy (Hartree): 0.112531
Internal energy at 0 K (Hartree): -416.771216
Internal energy at 298.15 K (Hartree): -416.763297
Enthalpy at 298.15 K (Hartree): -416.762353
Free energy at 298.15 K (Hartree): -416.804827
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1541.566847305
Atomization energy at 298.15 K (kcal/mol): -1549.9296597481
Atomization enthalpy at 298.15 K (kcal/mol): -1558.226583746
Atomization free energy at 298.15 K (kcal/mol): -1439.528863833