Molecule SMILES: CCC(C)CC(N)C#N
Rotational constants A, B, C (GHz): 2.87737, 0.74391, 0.71014
Dipole moment mu (Debye): 3.0406
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1737.1678
Zero-point vibrational energy (Hartree): 0.204795
Internal energy at 0 K (Hartree): -384.490441
Internal energy at 298.15 K (Hartree): -384.479222
Enthalpy at 298.15 K (Hartree): -384.478277
Free energy at 298.15 K (Hartree): -384.528068
Heat capacity at 298.15 K (cal/mol K): 40.102
Atomization energy at 0 K (kcal/mol): -2128.192380937
Atomization energy at 298.15 K (kcal/mol): -2141.5934631411
Atomization enthalpy at 298.15 K (kcal/mol): -2154.63372767
Atomization free energy at 298.15 K (kcal/mol): -1975.4466501931