Molecule SMILES: CC12CC(C1)(C=C2)C#N
Rotational constants A, B, C (GHz): 3.99095, 1.224, 1.10056
Dipole moment mu (Debye): 4.5218
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1133.4926
Zero-point vibrational energy (Hartree): 0.148213
Internal energy at 0 K (Hartree): -364.803235
Internal energy at 298.15 K (Hartree): -364.79544
Enthalpy at 298.15 K (Hartree): -364.794496
Free energy at 298.15 K (Hartree): -364.835106
Heat capacity at 298.15 K (cal/mol K): 31.197
Atomization energy at 0 K (kcal/mol): -1846.596462169
Atomization energy at 298.15 K (kcal/mol): -1857.7039989781
Atomization enthalpy at 298.15 K (kcal/mol): -1867.779910991
Atomization free energy at 298.15 K (kcal/mol): -1723.9743009701