Molecule SMILES: C1CN1CCCCC#N
Rotational constants A, B, C (GHz): 8.03623, 0.47385, 0.46484
Dipole moment mu (Debye): 4.0446
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 2296.7139
Zero-point vibrational energy (Hartree): 0.182112
Internal energy at 0 K (Hartree): -383.258571
Internal energy at 298.15 K (Hartree): -383.248601
Enthalpy at 298.15 K (Hartree): -383.247657
Free energy at 298.15 K (Hartree): -383.295008
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -1983.0344890211
Atomization energy at 298.15 K (kcal/mol): -1995.4422244781
Atomization enthalpy at 298.15 K (kcal/mol): -2007.297124506
Atomization free energy at 298.15 K (kcal/mol): -1842.912984339