Molecule SMILES: OC1CC1C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.51059, 1.33161, 1.1573
Dipole moment mu (Debye): 4.0793
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 1122.3029
Zero-point vibrational energy (Hartree): 0.135896
Internal energy at 0 K (Hartree): -417.965947
Internal energy at 298.15 K (Hartree): -417.957423
Enthalpy at 298.15 K (Hartree): -417.956479
Free energy at 298.15 K (Hartree): -417.999473
Heat capacity at 298.15 K (cal/mol K): 32.063
Atomization energy at 0 K (kcal/mol): -1663.4196824701
Atomization energy at 298.15 K (kcal/mol): -1673.1799574561
Atomization enthalpy at 298.15 K (kcal/mol): -1682.662873464
Atomization free energy at 298.15 K (kcal/mol): -1547.9573989611