Molecule SMILES: CC(C)CCC(N)C#N
Rotational constants A, B, C (GHz): 3.44936, 0.64072, 0.61142
Dipole moment mu (Debye): 2.9504
Isotropic polarizability alpha (Bohr^3): 87.38
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1925.5708
Zero-point vibrational energy (Hartree): 0.204751
Internal energy at 0 K (Hartree): -384.491893
Internal energy at 298.15 K (Hartree): -384.480725
Enthalpy at 298.15 K (Hartree): -384.47978
Free energy at 298.15 K (Hartree): -384.529029
Heat capacity at 298.15 K (cal/mol K): 40.064
Atomization energy at 0 K (kcal/mol): -2129.1035240051
Atomization energy at 298.15 K (kcal/mol): -2142.5366091681
Atomization enthalpy at 298.15 K (kcal/mol): -2155.576873697
Atomization free energy at 298.15 K (kcal/mol): -1976.0496863421