Molecule SMILES: OCC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.95145, 1.47584, 1.04944
Dipole moment mu (Debye): 3.3908
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1108.4435
Zero-point vibrational energy (Hartree): 0.141955
Internal energy at 0 K (Hartree): -363.858867
Internal energy at 298.15 K (Hartree): -363.850372
Enthalpy at 298.15 K (Hartree): -363.849427
Free energy at 298.15 K (Hartree): -363.892304
Heat capacity at 298.15 K (cal/mol K): 30.487
Atomization energy at 0 K (kcal/mol): -1648.678241042
Atomization energy at 298.15 K (kcal/mol): -1658.456713789
Atomization enthalpy at 298.15 K (kcal/mol): -1667.939629797
Atomization free energy at 298.15 K (kcal/mol): -1535.90985367