Molecule SMILES: CC1=CC(C#N)C2CC12
Rotational constants A, B, C (GHz): 3.11364, 1.27283, 1.0453
Dipole moment mu (Debye): 4.55
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1179.0526
Zero-point vibrational energy (Hartree): 0.148596
Internal energy at 0 K (Hartree): -364.832869
Internal energy at 298.15 K (Hartree): -364.824752
Enthalpy at 298.15 K (Hartree): -364.823808
Free energy at 298.15 K (Hartree): -364.865546
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1865.1920638751
Atomization energy at 298.15 K (kcal/mol): -1876.0975427861
Atomization enthalpy at 298.15 K (kcal/mol): -1886.173454799
Atomization free energy at 298.15 K (kcal/mol): -1743.0756749301