Molecule SMILES: CCC(CC)(C#N)N
Rotational constants A, B, C (GHz): 2.64168, 1.59213, 1.28477
Dipole moment mu (Debye): 4.2867
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1076.3656
Zero-point vibrational energy (Hartree): 0.175771
Internal energy at 0 K (Hartree): -345.203647
Internal energy at 298.15 K (Hartree): -345.193756
Enthalpy at 298.15 K (Hartree): -345.192812
Free energy at 298.15 K (Hartree): -345.237734
Heat capacity at 298.15 K (cal/mol K): 35.881
Atomization energy at 0 K (kcal/mol): -1852.417235653
Atomization energy at 298.15 K (kcal/mol): -1863.9853640681
Atomization enthalpy at 298.15 K (kcal/mol): -1875.2478956
Atomization free energy at 298.15 K (kcal/mol): -1719.948203226