Molecule SMILES: COC(CC1CC1)C#N
Rotational constants A, B, C (GHz): 2.83158, 0.96924, 0.76322
Dipole moment mu (Debye): 3.4485
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1506.049
Zero-point vibrational energy (Hartree): 0.169414
Internal energy at 0 K (Hartree): -403.136183
Internal energy at 298.15 K (Hartree): -403.126231
Enthalpy at 298.15 K (Hartree): -403.125286
Free energy at 298.15 K (Hartree): -403.172036
Heat capacity at 298.15 K (cal/mol K): 35.236
Atomization energy at 0 K (kcal/mol): -1918.5058560241
Atomization energy at 298.15 K (kcal/mol): -1930.0363338991
Atomization enthalpy at 298.15 K (kcal/mol): -1941.297610413
Atomization free energy at 298.15 K (kcal/mol): -1784.755450219