Molecule SMILES: CCC(C)C(C)CC#N
Rotational constants A, B, C (GHz): 3.61592, 0.752, 0.65542
Dipole moment mu (Debye): 4.2238
Isotropic polarizability alpha (Bohr^3): 90.49
HOMO energy (Hartree): -0.3082
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3458
Electronic spatial extent r2 (Bohr^2): 1762.8654
Zero-point vibrational energy (Hartree): 0.215517
Internal energy at 0 K (Hartree): -368.444545
Internal energy at 298.15 K (Hartree): -368.433206
Enthalpy at 298.15 K (Hartree): -368.432262
Free energy at 298.15 K (Hartree): -368.482405
Heat capacity at 298.15 K (cal/mol K): 40.615
Atomization energy at 0 K (kcal/mol): -2247.9963992171
Atomization energy at 298.15 K (kcal/mol): -2262.2113605941
Atomization enthalpy at 298.15 K (kcal/mol): -2275.845248637
Atomization free energy at 298.15 K (kcal/mol): -2089.0195041031