Molecule SMILES: OC1C2CC2OC1C#N
Rotational constants A, B, C (GHz): 2.47244, 1.68898, 1.34488
Dipole moment mu (Debye): 4.1822
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 980.105
Zero-point vibrational energy (Hartree): 0.124612
Internal energy at 0 K (Hartree): -437.869764
Internal energy at 298.15 K (Hartree): -437.861876
Enthalpy at 298.15 K (Hartree): -437.860932
Free energy at 298.15 K (Hartree): -437.902466
Heat capacity at 298.15 K (cal/mol K): 29.732
Atomization energy at 0 K (kcal/mol): -1615.334922818
Atomization energy at 298.15 K (kcal/mol): -1624.6057407841
Atomization enthalpy at 298.15 K (kcal/mol): -1633.495660787
Atomization free energy at 298.15 K (kcal/mol): -1506.0931360261