Molecule SMILES: OC12C3CC1CC23C#N
Rotational constants A, B, C (GHz): 2.78508, 1.53626, 1.29758
Dipole moment mu (Debye): 5.5242
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1007.4067
Zero-point vibrational energy (Hartree): 0.125092
Internal energy at 0 K (Hartree): -400.707803
Internal energy at 298.15 K (Hartree): -400.700327
Enthalpy at 298.15 K (Hartree): -400.699383
Free energy at 298.15 K (Hartree): -400.739563
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1650.3787904321
Atomization energy at 298.15 K (kcal/mol): -1659.9087696151
Atomization enthalpy at 298.15 K (kcal/mol): -1668.798689618
Atomization free energy at 298.15 K (kcal/mol): -1540.8019138341