Molecule SMILES: CC1CCOC(O1)C#N
Rotational constants A, B, C (GHz): 2.43011, 1.44928, 1.15748
Dipole moment mu (Debye): 3.5023
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1124.8192
Zero-point vibrational energy (Hartree): 0.148345
Internal energy at 0 K (Hartree): -439.10261
Internal energy at 298.15 K (Hartree): -439.094262
Enthalpy at 298.15 K (Hartree): -439.093317
Free energy at 298.15 K (Hartree): -439.135491
Heat capacity at 298.15 K (cal/mol K): 31.435
Atomization energy at 0 K (kcal/mol): -1761.1052635181
Atomization energy at 298.15 K (kcal/mol): -1771.864532832
Atomization enthalpy at 298.15 K (kcal/mol): -1781.9398173361
Atomization free energy at 298.15 K (kcal/mol): -1638.604839065