Molecule SMILES: OC1CC1C1OC1C#N
Rotational constants A, B, C (GHz): 3.50835, 1.0052, 0.84903
Dipole moment mu (Debye): 4.5452
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1313.6512
Zero-point vibrational energy (Hartree): 0.122944
Internal energy at 0 K (Hartree): -437.847293
Internal energy at 298.15 K (Hartree): -437.838693
Enthalpy at 298.15 K (Hartree): -437.837749
Free energy at 298.15 K (Hartree): -437.881351
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1601.2341680791
Atomization energy at 298.15 K (kcal/mol): -1610.0581996371
Atomization enthalpy at 298.15 K (kcal/mol): -1618.94811964
Atomization free energy at 298.15 K (kcal/mol): -1492.8432834911