Molecule SMILES: C#CC1OCC1CC#N
Rotational constants A, B, C (GHz): 2.87179, 1.09183, 0.84927
Dipole moment mu (Debye): 3.0815
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1302.952
Zero-point vibrational energy (Hartree): 0.122976
Internal energy at 0 K (Hartree): -400.703025
Internal energy at 298.15 K (Hartree): -400.694147
Enthalpy at 298.15 K (Hartree): -400.693203
Free energy at 298.15 K (Hartree): -400.737989
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1647.3805524301
Atomization energy at 298.15 K (kcal/mol): -1656.030763995
Atomization enthalpy at 298.15 K (kcal/mol): -1664.920683998
Atomization free energy at 298.15 K (kcal/mol): -1539.8142146681