Molecule SMILES: OC12CC1N(CC#N)C2
Rotational constants A, B, C (GHz): 4.70645, 0.92808, 0.84214
Dipole moment mu (Debye): 3.516
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1329.0524
Zero-point vibrational energy (Hartree): 0.1352
Internal energy at 0 K (Hartree): -417.958636
Internal energy at 298.15 K (Hartree): -417.950238
Enthalpy at 298.15 K (Hartree): -417.949294
Free energy at 298.15 K (Hartree): -417.991997
Heat capacity at 298.15 K (cal/mol K): 31.543
Atomization energy at 0 K (kcal/mol): -1658.8319641711
Atomization energy at 298.15 K (kcal/mol): -1668.671305291
Atomization enthalpy at 298.15 K (kcal/mol): -1678.154221299
Atomization free energy at 298.15 K (kcal/mol): -1543.266141677