Molecule SMILES: CCCN(CC)CC#N
Rotational constants A, B, C (GHz): 2.7587, 0.81387, 0.69459
Dipole moment mu (Debye): 4.2219
Isotropic polarizability alpha (Bohr^3): 87.22
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1712.3136
Zero-point vibrational energy (Hartree): 0.204261
Internal energy at 0 K (Hartree): -384.473981
Internal energy at 298.15 K (Hartree): -384.462931
Enthalpy at 298.15 K (Hartree): -384.461987
Free energy at 298.15 K (Hartree): -384.51106
Heat capacity at 298.15 K (cal/mol K): 39.076
Atomization energy at 0 K (kcal/mol): -2117.863582797
Atomization energy at 298.15 K (kcal/mol): -2131.3707140221
Atomization enthalpy at 298.15 K (kcal/mol): -2144.41160606
Atomization free energy at 298.15 K (kcal/mol): -1964.773977121