Molecule SMILES: CCCN1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.4231, 0.99737, 0.87541
Dipole moment mu (Debye): 3.2391
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1461.3567
Zero-point vibrational energy (Hartree): 0.181094
Internal energy at 0 K (Hartree): -383.2626
Internal energy at 298.15 K (Hartree): -383.252366
Enthalpy at 298.15 K (Hartree): -383.251422
Free energy at 298.15 K (Hartree): -383.298293
Heat capacity at 298.15 K (cal/mol K): 36.633
Atomization energy at 0 K (kcal/mol): -1985.5627227821
Atomization energy at 298.15 K (kcal/mol): -1997.8047958631
Atomization enthalpy at 298.15 K (kcal/mol): -2009.659695891
Atomization free energy at 298.15 K (kcal/mol): -1844.974351404