Molecule SMILES: CN1C(=O)CC1(C)C#N
Rotational constants A, B, C (GHz): 2.41298, 1.29647, 1.22511
Dipole moment mu (Debye): 3.4055
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1126.4193
Zero-point vibrational energy (Hartree): 0.134532
Internal energy at 0 K (Hartree): -418.049036
Internal energy at 298.15 K (Hartree): -418.039702
Enthalpy at 298.15 K (Hartree): -418.038758
Free energy at 298.15 K (Hartree): -418.083296
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1715.558777771
Atomization energy at 298.15 K (kcal/mol): -1724.810770467
Atomization enthalpy at 298.15 K (kcal/mol): -1734.293686475
Atomization free energy at 298.15 K (kcal/mol): -1600.557085868