Molecule SMILES: CCC1NC1(CC)C#N
Rotational constants A, B, C (GHz): 2.50328, 1.03537, 0.83584
Dipole moment mu (Debye): 3.2082
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1479.0763
Zero-point vibrational energy (Hartree): 0.181614
Internal energy at 0 K (Hartree): -383.273863
Internal energy at 298.15 K (Hartree): -383.263585
Enthalpy at 298.15 K (Hartree): -383.262641
Free energy at 298.15 K (Hartree): -383.309503
Heat capacity at 298.15 K (cal/mol K): 36.967
Atomization energy at 0 K (kcal/mol): -1992.630356649
Atomization energy at 298.15 K (kcal/mol): -2004.844819334
Atomization enthalpy at 298.15 K (kcal/mol): -2016.699719362
Atomization free energy at 298.15 K (kcal/mol): -1852.008727294