Molecule SMILES: CC1(OC1C1CC1)C#N
Rotational constants A, B, C (GHz): 3.33153, 0.95137, 0.90343
Dipole moment mu (Debye): 4.4921
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2827
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1365.6429
Zero-point vibrational energy (Hartree): 0.145923
Internal energy at 0 K (Hartree): -401.930561
Internal energy at 298.15 K (Hartree): -401.92142
Enthalpy at 298.15 K (Hartree): -401.920476
Free energy at 298.15 K (Hartree): -401.964972
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1789.8188203401
Atomization energy at 298.15 K (kcal/mol): -1800.0811025261
Atomization enthalpy at 298.15 K (kcal/mol): -1810.157014539
Atomization free energy at 298.15 K (kcal/mol): -1668.534508329