Molecule SMILES: CCCC(NC)C#N
Rotational constants A, B, C (GHz): 3.01161, 1.12078, 0.85514
Dipole moment mu (Debye): 4.5724
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1380.3957
Zero-point vibrational energy (Hartree): 0.176185
Internal energy at 0 K (Hartree): -345.193135
Internal energy at 298.15 K (Hartree): -345.18325
Enthalpy at 298.15 K (Hartree): -345.182306
Free energy at 298.15 K (Hartree): -345.228356
Heat capacity at 298.15 K (cal/mol K): 34.466
Atomization energy at 0 K (kcal/mol): -1845.820861045
Atomization energy at 298.15 K (kcal/mol): -1857.392754514
Atomization enthalpy at 298.15 K (kcal/mol): -1868.655286046
Atomization free energy at 298.15 K (kcal/mol): -1714.0634238241