Molecule SMILES: CC(C)(C)CNCC#N
Rotational constants A, B, C (GHz): 3.69007, 0.66623, 0.65114
Dipole moment mu (Debye): 4.179
Isotropic polarizability alpha (Bohr^3): 87.59
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1826.7753
Zero-point vibrational energy (Hartree): 0.203693
Internal energy at 0 K (Hartree): -384.483122
Internal energy at 298.15 K (Hartree): -384.472046
Enthalpy at 298.15 K (Hartree): -384.471102
Free energy at 298.15 K (Hartree): -384.519648
Heat capacity at 298.15 K (cal/mol K): 40.169
Atomization energy at 0 K (kcal/mol): -2123.599642566
Atomization energy at 298.15 K (kcal/mol): -2137.090458557
Atomization enthalpy at 298.15 K (kcal/mol): -2150.131350595
Atomization free energy at 298.15 K (kcal/mol): -1970.1630244131