Molecule SMILES: CCCCN(C)CC#N
Rotational constants A, B, C (GHz): 5.2589, 0.55008, 0.53089
Dipole moment mu (Debye): 4.2876
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 2135.7059
Zero-point vibrational energy (Hartree): 0.204269
Internal energy at 0 K (Hartree): -384.474896
Internal energy at 298.15 K (Hartree): -384.463836
Enthalpy at 298.15 K (Hartree): -384.462892
Free energy at 298.15 K (Hartree): -384.512045
Heat capacity at 298.15 K (cal/mol K): 38.849
Atomization energy at 0 K (kcal/mol): -2118.437753532
Atomization energy at 298.15 K (kcal/mol): -2131.9386096671
Atomization enthalpy at 298.15 K (kcal/mol): -2144.979501705
Atomization free energy at 298.15 K (kcal/mol): -1965.392073486