Molecule SMILES: OC1C2CC(C2)C1C#N
Rotational constants A, B, C (GHz): 2.83252, 1.56853, 1.27225
Dipole moment mu (Debye): 3.8744
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1021.8555
Zero-point vibrational energy (Hartree): 0.14983
Internal energy at 0 K (Hartree): -401.952354
Internal energy at 298.15 K (Hartree): -401.944752
Enthalpy at 298.15 K (Hartree): -401.943808
Free energy at 298.15 K (Hartree): -401.984318
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1803.4941239771
Atomization energy at 298.15 K (kcal/mol): -1814.722142514
Atomization enthalpy at 298.15 K (kcal/mol): -1824.798054527
Atomization free energy at 298.15 K (kcal/mol): -1680.674297443