Molecule SMILES: COC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 2.37385, 1.78393, 1.20921
Dipole moment mu (Debye): 3.5413
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1056.0669
Zero-point vibrational energy (Hartree): 0.147715
Internal energy at 0 K (Hartree): -401.897382
Internal energy at 298.15 K (Hartree): -401.889188
Enthalpy at 298.15 K (Hartree): -401.888243
Free energy at 298.15 K (Hartree): -401.930141
Heat capacity at 298.15 K (cal/mol K): 31.059
Atomization energy at 0 K (kcal/mol): -1768.998699229
Atomization energy at 298.15 K (kcal/mol): -1779.855232438
Atomization enthalpy at 298.15 K (kcal/mol): -1789.930516942
Atomization free energy at 298.15 K (kcal/mol): -1646.67774235