Molecule SMILES: CCC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.28904, 1.98641, 1.12648
Dipole moment mu (Debye): 4.2103
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1063.2497
Zero-point vibrational energy (Hartree): 0.153151
Internal energy at 0 K (Hartree): -343.967019
Internal energy at 298.15 K (Hartree): -343.95839
Enthalpy at 298.15 K (Hartree): -343.957446
Free energy at 298.15 K (Hartree): -344.000407
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1704.273655915
Atomization energy at 298.15 K (kcal/mol): -1714.8565952
Atomization enthalpy at 298.15 K (kcal/mol): -1724.933134722
Atomization free energy at 298.15 K (kcal/mol): -1584.7369564691