Molecule SMILES: CCC1CC=C(C1)C#N
Rotational constants A, B, C (GHz): 5.20338, 0.7947, 0.71161
Dipole moment mu (Debye): 4.6988
Isotropic polarizability alpha (Bohr^3): 88.28
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1586.4438
Zero-point vibrational energy (Hartree): 0.171802
Internal energy at 0 K (Hartree): -366.056666
Internal energy at 298.15 K (Hartree): -366.047633
Enthalpy at 298.15 K (Hartree): -366.046689
Free energy at 298.15 K (Hartree): -366.090853
Heat capacity at 298.15 K (cal/mol K): 33.42
Atomization energy at 0 K (kcal/mol): -2005.2840756341
Atomization energy at 298.15 K (kcal/mol): -2017.3918617891
Atomization enthalpy at 298.15 K (kcal/mol): -2028.653765812
Atomization free energy at 298.15 K (kcal/mol): -1870.7442635071