Molecule SMILES: C1CC12C(=CCO2)C#N
Rotational constants A, B, C (GHz): 2.43896, 1.6982, 1.09619
Dipole moment mu (Debye): 3.1456
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1076.1303
Zero-point vibrational energy (Hartree): 0.124249
Internal energy at 0 K (Hartree): -400.752662
Internal energy at 298.15 K (Hartree): -400.744758
Enthalpy at 298.15 K (Hartree): -400.743814
Free energy at 298.15 K (Hartree): -400.785633
Heat capacity at 298.15 K (cal/mol K): 29.47
Atomization energy at 0 K (kcal/mol): -1678.528216663
Atomization energy at 298.15 K (kcal/mol): -1687.789621994
Atomization enthalpy at 298.15 K (kcal/mol): -1696.679541997
Atomization free energy at 298.15 K (kcal/mol): -1569.711253464