Molecule SMILES: C#CC1(CC#N)CCO1
Rotational constants A, B, C (GHz): 2.34523, 1.39881, 1.06996
Dipole moment mu (Debye): 5.3972
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1152.3191
Zero-point vibrational energy (Hartree): 0.122365
Internal energy at 0 K (Hartree): -400.704204
Internal energy at 298.15 K (Hartree): -400.695274
Enthalpy at 298.15 K (Hartree): -400.69433
Free energy at 298.15 K (Hartree): -400.738625
Heat capacity at 298.15 K (cal/mol K): 31.996
Atomization energy at 0 K (kcal/mol): -1648.120385541
Atomization energy at 298.15 K (kcal/mol): -1656.737966638
Atomization enthalpy at 298.15 K (kcal/mol): -1665.627886641
Atomization free energy at 298.15 K (kcal/mol): -1540.2133103921