Molecule SMILES: OC1C2C1C1(CN21)C#N
Rotational constants A, B, C (GHz): 4.07047, 1.14936, 1.01267
Dipole moment mu (Debye): 5.1146
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1137.8662
Zero-point vibrational energy (Hartree): 0.112139
Internal energy at 0 K (Hartree): -416.712875
Internal energy at 298.15 K (Hartree): -416.705291
Enthalpy at 298.15 K (Hartree): -416.704347
Free energy at 298.15 K (Hartree): -416.744775
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1504.9573447361
Atomization energy at 298.15 K (kcal/mol): -1513.530372694
Atomization enthalpy at 298.15 K (kcal/mol): -1521.827296692
Atomization free energy at 298.15 K (kcal/mol): -1401.8456933651