Molecule SMILES: CCCN(C)C(C)C#N
Rotational constants A, B, C (GHz): 3.35599, 0.80799, 0.68785
Dipole moment mu (Debye): 4.1343
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1698.3386
Zero-point vibrational energy (Hartree): 0.203966
Internal energy at 0 K (Hartree): -384.473701
Internal energy at 298.15 K (Hartree): -384.462606
Enthalpy at 298.15 K (Hartree): -384.461662
Free energy at 298.15 K (Hartree): -384.5105
Heat capacity at 298.15 K (cal/mol K): 39.566
Atomization energy at 0 K (kcal/mol): -2117.687880277
Atomization energy at 298.15 K (kcal/mol): -2131.1667735971
Atomization enthalpy at 298.15 K (kcal/mol): -2144.207665635
Atomization free energy at 298.15 K (kcal/mol): -1964.422572081