Molecule SMILES: CCC1(OCC1N)C#N
Rotational constants A, B, C (GHz): 2.01146, 1.39885, 1.21224
Dipole moment mu (Debye): 5.1704
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1176.3093
Zero-point vibrational energy (Hartree): 0.158392
Internal energy at 0 K (Hartree): -419.196944
Internal energy at 298.15 K (Hartree): -419.187186
Enthalpy at 298.15 K (Hartree): -419.186242
Free energy at 298.15 K (Hartree): -419.231788
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -1808.029759029
Atomization energy at 298.15 K (kcal/mol): -1818.792793397
Atomization enthalpy at 298.15 K (kcal/mol): -1829.461701415
Atomization free energy at 298.15 K (kcal/mol): -1680.02357061