Molecule SMILES: OC1C2CN(CC#N)C12
Rotational constants A, B, C (GHz): 3.70769, 1.06219, 0.97515
Dipole moment mu (Debye): 5.3588
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1219.4392
Zero-point vibrational energy (Hartree): 0.136015
Internal energy at 0 K (Hartree): -417.957358
Internal energy at 298.15 K (Hartree): -417.94907
Enthalpy at 298.15 K (Hartree): -417.948125
Free energy at 298.15 K (Hartree): -417.990704
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1658.030007669
Atomization energy at 298.15 K (kcal/mol): -1667.938374779
Atomization enthalpy at 298.15 K (kcal/mol): -1677.420663278
Atomization free energy at 298.15 K (kcal/mol): -1542.45477254