Molecule SMILES: OC1COCC1C#N
Rotational constants A, B, C (GHz): 3.57747, 1.78348, 1.39899
Dipole moment mu (Debye): 4.28
Isotropic polarizability alpha (Bohr^3): 61.04
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 876.3661
Zero-point vibrational energy (Hartree): 0.120091
Internal energy at 0 K (Hartree): -399.808016
Internal energy at 298.15 K (Hartree): -399.800663
Enthalpy at 298.15 K (Hartree): -399.799719
Free energy at 298.15 K (Hartree): -399.840083
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1480.4355480341
Atomization energy at 298.15 K (kcal/mol): -1489.152903062
Atomization enthalpy at 298.15 K (kcal/mol): -1497.450454569
Atomization free energy at 298.15 K (kcal/mol): -1379.922411432