Molecule SMILES: OC1CCC(C1)C#N
Rotational constants A, B, C (GHz): 4.44184, 1.33753, 1.18293
Dipole moment mu (Debye): 5.1408
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1021.5262
Zero-point vibrational energy (Hartree): 0.14378
Internal energy at 0 K (Hartree): -363.893845
Internal energy at 298.15 K (Hartree): -363.886048
Enthalpy at 298.15 K (Hartree): -363.885104
Free energy at 298.15 K (Hartree): -363.926735
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1670.6272508441
Atomization energy at 298.15 K (kcal/mol): -1680.8437248731
Atomization enthalpy at 298.15 K (kcal/mol): -1690.32726839
Atomization free energy at 298.15 K (kcal/mol): -1557.5156160491