Molecule SMILES: COC1CC1OCC#N
Rotational constants A, B, C (GHz): 3.28213, 0.94177, 0.86143
Dipole moment mu (Debye): 4.0564
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1389.1324
Zero-point vibrational energy (Hartree): 0.145336
Internal energy at 0 K (Hartree): -439.045139
Internal energy at 298.15 K (Hartree): -439.035569
Enthalpy at 298.15 K (Hartree): -439.034625
Free energy at 298.15 K (Hartree): -439.080711
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1725.0416937791
Atomization energy at 298.15 K (kcal/mol): -1735.0341470951
Atomization enthalpy at 298.15 K (kcal/mol): -1745.110059108
Atomization free energy at 298.15 K (kcal/mol): -1604.229896045