Molecule SMILES: COC1CC1(O)C#N
Rotational constants A, B, C (GHz): 3.58332, 1.39589, 1.35289
Dipole moment mu (Debye): 2.8279
Isotropic polarizability alpha (Bohr^3): 63.41
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 973.0424
Zero-point vibrational energy (Hartree): 0.116608
Internal energy at 0 K (Hartree): -399.773602
Internal energy at 298.15 K (Hartree): -399.765127
Enthalpy at 298.15 K (Hartree): -399.764183
Free energy at 298.15 K (Hartree): -399.806498
Heat capacity at 298.15 K (cal/mol K): 30.098
Atomization energy at 0 K (kcal/mol): -1458.840453308
Atomization energy at 298.15 K (kcal/mol): -1466.8537432381
Atomization enthalpy at 298.15 K (kcal/mol): -1475.151294745
Atomization free energy at 298.15 K (kcal/mol): -1358.847521667