Molecule SMILES: OC1CCCC(C1)C#N
Rotational constants A, B, C (GHz): 2.31193, 1.32766, 1.07473
Dipole moment mu (Debye): 3.5923
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1201.1822
Zero-point vibrational energy (Hartree): 0.172939
Internal energy at 0 K (Hartree): -403.188493
Internal energy at 298.15 K (Hartree): -403.179881
Enthalpy at 298.15 K (Hartree): -403.178937
Free energy at 298.15 K (Hartree): -403.221601
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1951.3308518141
Atomization energy at 298.15 K (kcal/mol): -1963.7021917491
Atomization enthalpy at 298.15 K (kcal/mol): -1974.964095772
Atomization free energy at 298.15 K (kcal/mol): -1815.8579338041