Molecule SMILES: CC1CC(C=C1C)C#N
Rotational constants A, B, C (GHz): 2.80883, 1.14818, 0.93197
Dipole moment mu (Debye): 4.4173
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1320.5507
Zero-point vibrational energy (Hartree): 0.171155
Internal energy at 0 K (Hartree): -366.055754
Internal energy at 298.15 K (Hartree): -366.046552
Enthalpy at 298.15 K (Hartree): -366.045608
Free energy at 298.15 K (Hartree): -366.089857
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -2004.711787426
Atomization energy at 298.15 K (kcal/mol): -2016.7135245601
Atomization enthalpy at 298.15 K (kcal/mol): -2027.975428583
Atomization free energy at 298.15 K (kcal/mol): -1870.1192645431