Molecule SMILES: CC1CC=CC1C#N
Rotational constants A, B, C (GHz): 2.8087, 2.0753, 1.40889
Dipole moment mu (Debye): 4.0457
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 913.2113
Zero-point vibrational energy (Hartree): 0.143404
Internal energy at 0 K (Hartree): -326.75894
Internal energy at 298.15 K (Hartree): -326.751348
Enthalpy at 298.15 K (Hartree): -326.750404
Free energy at 298.15 K (Hartree): -326.790903
Heat capacity at 298.15 K (cal/mol K): 28.417
Atomization energy at 0 K (kcal/mol): -1722.649001962
Atomization energy at 298.15 K (kcal/mol): -1732.9947428451
Atomization enthalpy at 298.15 K (kcal/mol): -1742.478286362
Atomization free energy at 298.15 K (kcal/mol): -1609.2116899961