Molecule SMILES: CC1=CCCC1CC#N
Rotational constants A, B, C (GHz): 2.79579, 1.2047, 0.92822
Dipole moment mu (Debye): 3.8372
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1290.6855
Zero-point vibrational energy (Hartree): 0.171628
Internal energy at 0 K (Hartree): -366.053779
Internal energy at 298.15 K (Hartree): -366.044693
Enthalpy at 298.15 K (Hartree): -366.043749
Free energy at 298.15 K (Hartree): -366.088044
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -2003.4724571511
Atomization energy at 298.15 K (kcal/mol): -2015.5469853291
Atomization enthalpy at 298.15 K (kcal/mol): -2026.808889352
Atomization free energy at 298.15 K (kcal/mol): -1868.9815907261