Molecule SMILES: COC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.17849, 1.34692, 1.10491
Dipole moment mu (Debye): 4.4705
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1151.5486
Zero-point vibrational energy (Hartree): 0.111028
Internal energy at 0 K (Hartree): -416.801312
Internal energy at 298.15 K (Hartree): -416.792267
Enthalpy at 298.15 K (Hartree): -416.791322
Free energy at 298.15 K (Hartree): -416.835443
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1560.4523581691
Atomization energy at 298.15 K (kcal/mol): -1568.108595478
Atomization enthalpy at 298.15 K (kcal/mol): -1576.404891967
Atomization free energy at 298.15 K (kcal/mol): -1458.740679377