Molecule SMILES: OCC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 2.4256, 1.64449, 1.15971
Dipole moment mu (Debye): 3.4103
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1079.6455
Zero-point vibrational energy (Hartree): 0.14869
Internal energy at 0 K (Hartree): -401.901193
Internal energy at 298.15 K (Hartree): -401.893131
Enthalpy at 298.15 K (Hartree): -401.892187
Free energy at 298.15 K (Hartree): -401.933886
Heat capacity at 298.15 K (cal/mol K): 31.065
Atomization energy at 0 K (kcal/mol): -1771.390136028
Atomization energy at 298.15 K (kcal/mol): -1782.329500425
Atomization enthalpy at 298.15 K (kcal/mol): -1792.405412438
Atomization free energy at 298.15 K (kcal/mol): -1649.027763555