Molecule SMILES: CC12CC1(CC=C2)C#N
Rotational constants A, B, C (GHz): 2.52202, 1.64359, 1.23026
Dipole moment mu (Debye): 4.2204
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1057.1112
Zero-point vibrational energy (Hartree): 0.148303
Internal energy at 0 K (Hartree): -364.836567
Internal energy at 298.15 K (Hartree): -364.828457
Enthalpy at 298.15 K (Hartree): -364.827513
Free energy at 298.15 K (Hartree): -364.868844
Heat capacity at 298.15 K (cal/mol K): 31.567
Atomization energy at 0 K (kcal/mol): -1867.5125921571
Atomization energy at 298.15 K (kcal/mol): -1878.4224636311
Atomization enthalpy at 298.15 K (kcal/mol): -1888.498375644
Atomization free energy at 298.15 K (kcal/mol): -1745.1451996121