Molecule SMILES: CCC1NC1(C)CC#N
Rotational constants A, B, C (GHz): 4.28966, 0.78665, 0.74441
Dipole moment mu (Debye): 4.2718
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1595.8244
Zero-point vibrational energy (Hartree): 0.18122
Internal energy at 0 K (Hartree): -383.273297
Internal energy at 298.15 K (Hartree): -383.263047
Enthalpy at 298.15 K (Hartree): -383.262103
Free energy at 298.15 K (Hartree): -383.308982
Heat capacity at 298.15 K (cal/mol K): 37.028
Atomization energy at 0 K (kcal/mol): -1992.275186555
Atomization energy at 298.15 K (kcal/mol): -2004.507219492
Atomization enthalpy at 298.15 K (kcal/mol): -2016.36211952
Atomization free energy at 298.15 K (kcal/mol): -1851.6817951051