Molecule SMILES: CC1CN1CCCC#N
Rotational constants A, B, C (GHz): 5.52007, 0.56921, 0.53989
Dipole moment mu (Debye): 4.9628
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 2024.3888
Zero-point vibrational energy (Hartree): 0.181579
Internal energy at 0 K (Hartree): -383.260137
Internal energy at 298.15 K (Hartree): -383.250022
Enthalpy at 298.15 K (Hartree): -383.249078
Free energy at 298.15 K (Hartree): -383.296444
Heat capacity at 298.15 K (cal/mol K): 35.85
Atomization energy at 0 K (kcal/mol): -1984.017168115
Atomization energy at 298.15 K (kcal/mol): -1996.3339147671
Atomization enthalpy at 298.15 K (kcal/mol): -2008.188814795
Atomization free energy at 298.15 K (kcal/mol): -1843.814087263