Molecule SMILES: CCC(CC1CC1)C#N
Rotational constants A, B, C (GHz): 2.79625, 0.86997, 0.74064
Dipole moment mu (Debye): 3.7862
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1633.1369
Zero-point vibrational energy (Hartree): 0.19364
Internal energy at 0 K (Hartree): -367.226534
Internal energy at 298.15 K (Hartree): -367.216382
Enthalpy at 298.15 K (Hartree): -367.215438
Free energy at 298.15 K (Hartree): -367.262439
Heat capacity at 298.15 K (cal/mol K): 36.751
Atomization energy at 0 K (kcal/mol): -2111.5351545321
Atomization energy at 298.15 K (kcal/mol): -2124.7178636041
Atomization enthalpy at 298.15 K (kcal/mol): -2137.165759637
Atomization free energy at 298.15 K (kcal/mol): -1964.702441095