Molecule SMILES: CC1=CCC(CC1)C#N
Rotational constants A, B, C (GHz): 4.4529, 0.93762, 0.80444
Dipole moment mu (Debye): 4.3558
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1425.5386
Zero-point vibrational energy (Hartree): 0.172337
Internal energy at 0 K (Hartree): -366.060521
Internal energy at 298.15 K (Hartree): -366.051751
Enthalpy at 298.15 K (Hartree): -366.050806
Free energy at 298.15 K (Hartree): -366.093906
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -2007.7031228291
Atomization energy at 298.15 K (kcal/mol): -2019.9759438511
Atomization enthalpy at 298.15 K (kcal/mol): -2031.237220365
Atomization free energy at 298.15 K (kcal/mol): -1872.6600484841