Molecule SMILES: OC1CC2(CC1C2)C#N
Rotational constants A, B, C (GHz): 3.65, 1.20173, 1.1021
Dipole moment mu (Debye): 4.1187
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1125.5337
Zero-point vibrational energy (Hartree): 0.149631
Internal energy at 0 K (Hartree): -401.955388
Internal energy at 298.15 K (Hartree): -401.947695
Enthalpy at 298.15 K (Hartree): -401.94675
Free energy at 298.15 K (Hartree): -401.987369
Heat capacity at 298.15 K (cal/mol K): 30.507
Atomization energy at 0 K (kcal/mol): -1805.3979862831
Atomization energy at 298.15 K (kcal/mol): -1816.5689015011
Atomization enthalpy at 298.15 K (kcal/mol): -1826.644186005
Atomization free energy at 298.15 K (kcal/mol): -1682.588827402