Molecule SMILES: CC1CC11OCC1C#N
Rotational constants A, B, C (GHz): 2.39102, 1.36208, 1.11215
Dipole moment mu (Debye): 2.7251
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1168.6087
Zero-point vibrational energy (Hartree): 0.146748
Internal energy at 0 K (Hartree): -401.929456
Internal energy at 298.15 K (Hartree): -401.920635
Enthalpy at 298.15 K (Hartree): -401.919691
Free energy at 298.15 K (Hartree): -401.96338
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1789.1254228951
Atomization energy at 298.15 K (kcal/mol): -1799.588507961
Atomization enthalpy at 298.15 K (kcal/mol): -1809.664419974
Atomization free energy at 298.15 K (kcal/mol): -1667.535514001