Molecule SMILES: CC1CC1C#N
Rotational constants A, B, C (GHz): 6.09231, 2.90988, 2.26761
Dipole moment mu (Debye): 4.1979
Isotropic polarizability alpha (Bohr^3): 54.41
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 577.6433
Zero-point vibrational energy (Hartree): 0.108412
Internal energy at 0 K (Hartree): -249.363949
Internal energy at 298.15 K (Hartree): -249.35778
Enthalpy at 298.15 K (Hartree): -249.356836
Free energy at 298.15 K (Hartree): -249.393472
Heat capacity at 298.15 K (cal/mol K): 22.047
Atomization energy at 0 K (kcal/mol): -1282.827316353
Atomization energy at 298.15 K (kcal/mol): -1290.510536549
Atomization enthalpy at 298.15 K (kcal/mol): -1297.623351064
Atomization free energy at 298.15 K (kcal/mol): -1199.484081009