Molecule SMILES: OC1C(CC11CC1)C#N
Rotational constants A, B, C (GHz): 3.314, 1.10988, 0.93146
Dipole moment mu (Debye): 3.2102
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1261.2866
Zero-point vibrational energy (Hartree): 0.147419
Internal energy at 0 K (Hartree): -401.9374
Internal energy at 298.15 K (Hartree): -401.928762
Enthalpy at 298.15 K (Hartree): -401.927817
Free energy at 298.15 K (Hartree): -401.970806
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -1794.1103543911
Atomization energy at 298.15 K (kcal/mol): -1804.688273604
Atomization enthalpy at 298.15 K (kcal/mol): -1814.763558108
Atomization free energy at 298.15 K (kcal/mol): -1672.195395835