Molecule SMILES: CC1OC(C#N)C11CC1
Rotational constants A, B, C (GHz): 2.12945, 1.54737, 1.17106
Dipole moment mu (Debye): 4.3836
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1128.0879
Zero-point vibrational energy (Hartree): 0.146547
Internal energy at 0 K (Hartree): -401.92992
Internal energy at 298.15 K (Hartree): -401.921179
Enthalpy at 298.15 K (Hartree): -401.920234
Free energy at 298.15 K (Hartree): -401.963727
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1789.416587071
Atomization energy at 298.15 K (kcal/mol): -1799.929872857
Atomization enthalpy at 298.15 K (kcal/mol): -1810.005157361
Atomization free energy at 298.15 K (kcal/mol): -1667.753259624