Molecule SMILES: C1CN1CCCC#N
Rotational constants A, B, C (GHz): 8.4439, 0.72636, 0.69765
Dipole moment mu (Debye): 4.5731
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1566.5393
Zero-point vibrational energy (Hartree): 0.153783
Internal energy at 0 K (Hartree): -343.969463
Internal energy at 298.15 K (Hartree): -343.96089
Enthalpy at 298.15 K (Hartree): -343.959945
Free energy at 298.15 K (Hartree): -344.003556
Heat capacity at 298.15 K (cal/mol K): 30.156
Atomization energy at 0 K (kcal/mol): -1705.807287911
Atomization energy at 298.15 K (kcal/mol): -1716.4253677
Atomization enthalpy at 298.15 K (kcal/mol): -1726.501279713
Atomization free energy at 298.15 K (kcal/mol): -1586.71298231