Molecule SMILES: OC1CCCCC1C#N
Rotational constants A, B, C (GHz): 2.01901, 1.61664, 1.18611
Dipole moment mu (Debye): 3.4229
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1132.941
Zero-point vibrational energy (Hartree): 0.173206
Internal energy at 0 K (Hartree): -403.190308
Internal energy at 298.15 K (Hartree): -403.181792
Enthalpy at 298.15 K (Hartree): -403.180848
Free energy at 298.15 K (Hartree): -403.223192
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1952.4697806491
Atomization energy at 298.15 K (kcal/mol): -1964.901361448
Atomization enthalpy at 298.15 K (kcal/mol): -1976.163265471
Atomization free energy at 298.15 K (kcal/mol): -1816.856300623