Molecule SMILES: COC1(OCC=C1)C#N
Rotational constants A, B, C (GHz): 2.44949, 1.53543, 1.24993
Dipole moment mu (Debye): 3.959
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1059.1838
Zero-point vibrational energy (Hartree): 0.122989
Internal energy at 0 K (Hartree): -437.886716
Internal energy at 298.15 K (Hartree): -437.878108
Enthalpy at 298.15 K (Hartree): -437.877163
Free energy at 298.15 K (Hartree): -437.920289
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1625.9724553861
Atomization energy at 298.15 K (kcal/mol): -1634.791466872
Atomization enthalpy at 298.15 K (kcal/mol): -1643.680759366
Atomization free energy at 298.15 K (kcal/mol): -1517.2772289331