Molecule SMILES: OC1C2CC1(O2)C#N
Rotational constants A, B, C (GHz): 3.43495, 1.89121, 1.5134
Dipole moment mu (Debye): 3.6466
Isotropic polarizability alpha (Bohr^3): 59.73
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 822.9471
Zero-point vibrational energy (Hartree): 0.095035
Internal energy at 0 K (Hartree): -398.531001
Internal energy at 298.15 K (Hartree): -398.524226
Enthalpy at 298.15 K (Hartree): -398.523282
Free energy at 298.15 K (Hartree): -398.561905
Heat capacity at 298.15 K (cal/mol K): 25.522
Atomization energy at 0 K (kcal/mol): -1306.9487623131
Atomization energy at 298.15 K (kcal/mol): -1314.251712055
Atomization enthalpy at 298.15 K (kcal/mol): -1321.363271552
Atomization free energy at 298.15 K (kcal/mol): -1219.0767945161