Molecule SMILES: CC1CC=C(CC#N)C1
Rotational constants A, B, C (GHz): 3.28336, 0.92726, 0.79714
Dipole moment mu (Debye): 3.9713
Isotropic polarizability alpha (Bohr^3): 85.43
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1478.3705
Zero-point vibrational energy (Hartree): 0.171432
Internal energy at 0 K (Hartree): -366.052799
Internal energy at 298.15 K (Hartree): -366.043736
Enthalpy at 298.15 K (Hartree): -366.042792
Free energy at 298.15 K (Hartree): -366.08732
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -2002.8574983311
Atomization energy at 298.15 K (kcal/mol): -2014.9464592161
Atomization enthalpy at 298.15 K (kcal/mol): -2026.208363239
Atomization free energy at 298.15 K (kcal/mol): -1868.52727421