Molecule SMILES: CC1C2CC2(C#N)C1O
Rotational constants A, B, C (GHz): 3.15081, 1.23965, 1.07045
Dipole moment mu (Debye): 4.9761
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1166.0383
Zero-point vibrational energy (Hartree): 0.147131
Internal energy at 0 K (Hartree): -401.938565
Internal energy at 298.15 K (Hartree): -401.92968
Enthalpy at 298.15 K (Hartree): -401.928736
Free energy at 298.15 K (Hartree): -401.971976
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1794.841402376
Atomization energy at 298.15 K (kcal/mol): -1805.2643268661
Atomization enthalpy at 298.15 K (kcal/mol): -1815.340238879
Atomization free energy at 298.15 K (kcal/mol): -1672.9295813651