Molecule SMILES: OC12CN(CC1)C2C#N
Rotational constants A, B, C (GHz): 2.47636, 1.65823, 1.375
Dipole moment mu (Debye): 3.3822
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 987.172
Zero-point vibrational energy (Hartree): 0.137894
Internal energy at 0 K (Hartree): -417.982943
Internal energy at 298.15 K (Hartree): -417.975411
Enthalpy at 298.15 K (Hartree): -417.974467
Free energy at 298.15 K (Hartree): -418.014682
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1674.084825434
Atomization energy at 298.15 K (kcal/mol): -1684.467589348
Atomization enthalpy at 298.15 K (kcal/mol): -1693.950505356
Atomization free energy at 298.15 K (kcal/mol): -1557.501183342