Molecule SMILES: CC1CC(C)=CC1C#N
Rotational constants A, B, C (GHz): 2.45569, 1.29645, 0.98309
Dipole moment mu (Debye): 4.276
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1277.9877
Zero-point vibrational energy (Hartree): 0.171067
Internal energy at 0 K (Hartree): -366.056212
Internal energy at 298.15 K (Hartree): -366.047011
Enthalpy at 298.15 K (Hartree): -366.046067
Free energy at 298.15 K (Hartree): -366.090132
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -2004.9991865481
Atomization energy at 298.15 K (kcal/mol): -2017.0015511911
Atomization enthalpy at 298.15 K (kcal/mol): -2028.263455214
Atomization free energy at 298.15 K (kcal/mol): -1870.2918295181