Molecule SMILES: CCCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.12408, 1.20532, 0.9037
Dipole moment mu (Debye): 4.7163
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1394.0363
Zero-point vibrational energy (Hartree): 0.182658
Internal energy at 0 K (Hartree): -383.268457
Internal energy at 298.15 K (Hartree): -383.258755
Enthalpy at 298.15 K (Hartree): -383.25781
Free energy at 298.15 K (Hartree): -383.303331
Heat capacity at 298.15 K (cal/mol K): 35.539
Atomization energy at 0 K (kcal/mol): -1989.2380429951
Atomization energy at 298.15 K (kcal/mol): -2001.8139508641
Atomization enthalpy at 298.15 K (kcal/mol): -2013.668223383
Atomization free energy at 298.15 K (kcal/mol): -1848.1357417461