Molecule SMILES: OC1C2C=CCC12C#N
Rotational constants A, B, C (GHz): 2.74141, 1.48412, 1.25389
Dipole moment mu (Debye): 4.7682
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1026.8932
Zero-point vibrational energy (Hartree): 0.125303
Internal energy at 0 K (Hartree): -400.756373
Internal energy at 298.15 K (Hartree): -400.748765
Enthalpy at 298.15 K (Hartree): -400.747821
Free energy at 298.15 K (Hartree): -400.788252
Heat capacity at 298.15 K (cal/mol K): 29.621
Atomization energy at 0 K (kcal/mol): -1680.8569025621
Atomization energy at 298.15 K (kcal/mol): -1690.3040505571
Atomization enthalpy at 298.15 K (kcal/mol): -1699.19397056
Atomization free energy at 298.15 K (kcal/mol): -1571.354699535