Molecule SMILES: CCC1CC=CC1C#N
Rotational constants A, B, C (GHz): 2.07944, 1.46889, 0.97191
Dipole moment mu (Debye): 4.008
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1265.9353
Zero-point vibrational energy (Hartree): 0.171766
Internal energy at 0 K (Hartree): -366.046796
Internal energy at 298.15 K (Hartree): -366.037822
Enthalpy at 298.15 K (Hartree): -366.036878
Free energy at 298.15 K (Hartree): -366.080882
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1999.090561804
Atomization energy at 298.15 K (kcal/mol): -2011.2353709901
Atomization enthalpy at 298.15 K (kcal/mol): -2022.497275013
Atomization free energy at 298.15 K (kcal/mol): -1864.487371268