Molecule SMILES: COC1(CC1)C(N)C#N
Rotational constants A, B, C (GHz): 2.22089, 1.33309, 1.13432
Dipole moment mu (Debye): 3.8892
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1190.4228
Zero-point vibrational energy (Hartree): 0.158149
Internal energy at 0 K (Hartree): -419.18073
Internal energy at 298.15 K (Hartree): -419.170874
Enthalpy at 298.15 K (Hartree): -419.16993
Free energy at 298.15 K (Hartree): -419.215675
Heat capacity at 298.15 K (cal/mol K): 35.724
Atomization energy at 0 K (kcal/mol): -1797.8553281031
Atomization energy at 298.15 K (kcal/mol): -1808.5568665891
Atomization enthalpy at 298.15 K (kcal/mol): -1819.225774607
Atomization free energy at 298.15 K (kcal/mol): -1669.912518093