Molecule SMILES: CC12CC1C=C(C2)C#N
Rotational constants A, B, C (GHz): 4.08013, 1.07376, 0.94885
Dipole moment mu (Debye): 4.855
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1254.3575
Zero-point vibrational energy (Hartree): 0.148627
Internal energy at 0 K (Hartree): -364.839907
Internal energy at 298.15 K (Hartree): -364.831852
Enthalpy at 298.15 K (Hartree): -364.830907
Free energy at 298.15 K (Hartree): -364.872312
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1869.608472217
Atomization energy at 298.15 K (kcal/mol): -1880.5528566861
Atomization enthalpy at 298.15 K (kcal/mol): -1890.62814119
Atomization free energy at 298.15 K (kcal/mol): -1747.3214008241