Molecule SMILES: COC1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.51905, 1.06798, 1.02755
Dipole moment mu (Debye): 3.6627
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1165.8178
Zero-point vibrational energy (Hartree): 0.141907
Internal energy at 0 K (Hartree): -363.857685
Internal energy at 298.15 K (Hartree): -363.849462
Enthalpy at 298.15 K (Hartree): -363.848518
Free energy at 298.15 K (Hartree): -363.89095
Heat capacity at 298.15 K (cal/mol K): 29.238
Atomization energy at 0 K (kcal/mol): -1647.9365254041
Atomization energy at 298.15 K (kcal/mol): -1657.885680599
Atomization enthalpy at 298.15 K (kcal/mol): -1667.369224116
Atomization free energy at 298.15 K (kcal/mol): -1535.060206484