Molecule SMILES: CC1OCC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.54143, 0.99998, 0.86928
Dipole moment mu (Debye): 3.7907
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1319.4108
Zero-point vibrational energy (Hartree): 0.148405
Internal energy at 0 K (Hartree): -401.971959
Internal energy at 298.15 K (Hartree): -401.963577
Enthalpy at 298.15 K (Hartree): -401.962633
Free energy at 298.15 K (Hartree): -402.005097
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1815.7964379221
Atomization energy at 298.15 K (kcal/mol): -1826.534999439
Atomization enthalpy at 298.15 K (kcal/mol): -1836.610911452
Atomization free energy at 298.15 K (kcal/mol): -1693.713306954