Molecule SMILES: CC(C)CNCC#N
Rotational constants A, B, C (GHz): 5.84635, 0.76175, 0.70046
Dipole moment mu (Debye): 4.2875
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1605.6189
Zero-point vibrational energy (Hartree): 0.176019
Internal energy at 0 K (Hartree): -345.193629
Internal energy at 298.15 K (Hartree): -345.183813
Enthalpy at 298.15 K (Hartree): -345.182869
Free energy at 298.15 K (Hartree): -345.228985
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1846.130850491
Atomization energy at 298.15 K (kcal/mol): -1857.746042081
Atomization enthalpy at 298.15 K (kcal/mol): -1869.008573613
Atomization free energy at 298.15 K (kcal/mol): -1714.4581269851