Molecule SMILES: NC12CC1(O)CC2C#N
Rotational constants A, B, C (GHz): 2.70009, 1.33635, 1.1603
Dipole moment mu (Debye): 3.9741
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1104.1377
Zero-point vibrational energy (Hartree): 0.135614
Internal energy at 0 K (Hartree): -417.983061
Internal energy at 298.15 K (Hartree): -417.974231
Enthalpy at 298.15 K (Hartree): -417.973287
Free energy at 298.15 K (Hartree): -418.016541
Heat capacity at 298.15 K (cal/mol K): 33.076
Atomization energy at 0 K (kcal/mol): -1674.1588714961
Atomization energy at 298.15 K (kcal/mol): -1683.727128728
Atomization enthalpy at 298.15 K (kcal/mol): -1693.210044736
Atomization free energy at 298.15 K (kcal/mol): -1558.667722573