Molecule SMILES: CCN1CCCC1C#N
Rotational constants A, B, C (GHz): 2.35077, 1.24488, 0.98441
Dipole moment mu (Debye): 4.6522
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1303.7156
Zero-point vibrational energy (Hartree): 0.183904
Internal energy at 0 K (Hartree): -383.284572
Internal energy at 298.15 K (Hartree): -383.275235
Enthalpy at 298.15 K (Hartree): -383.274291
Free energy at 298.15 K (Hartree): -383.319896
Heat capacity at 298.15 K (cal/mol K): 34.096
Atomization energy at 0 K (kcal/mol): -1999.3503505301
Atomization energy at 298.15 K (kcal/mol): -2012.1552991841
Atomization enthalpy at 298.15 K (kcal/mol): -2024.010199212
Atomization free energy at 298.15 K (kcal/mol): -1858.5304283311