Molecule SMILES: CCCNC(CC)C#N
Rotational constants A, B, C (GHz): 2.11971, 0.83419, 0.62611
Dipole moment mu (Debye): 4.4275
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1862.9261
Zero-point vibrational energy (Hartree): 0.204453
Internal energy at 0 K (Hartree): -384.484654
Internal energy at 298.15 K (Hartree): -384.47341
Enthalpy at 298.15 K (Hartree): -384.472466
Free energy at 298.15 K (Hartree): -384.522152
Heat capacity at 298.15 K (cal/mol K): 39.401
Atomization energy at 0 K (kcal/mol): -2124.560986354
Atomization energy at 298.15 K (kcal/mol): -2137.9463808331
Atomization enthalpy at 298.15 K (kcal/mol): -2150.987272871
Atomization free energy at 298.15 K (kcal/mol): -1971.734306949