Molecule SMILES: O=CC12CC1(CN2)C#N
Rotational constants A, B, C (GHz): 2.08107, 1.78171, 1.17381
Dipole moment mu (Debye): 5.6187
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1044.0294
Zero-point vibrational energy (Hartree): 0.112581
Internal energy at 0 K (Hartree): -416.785105
Internal energy at 298.15 K (Hartree): -416.777154
Enthalpy at 298.15 K (Hartree): -416.776209
Free energy at 298.15 K (Hartree): -416.817858
Heat capacity at 298.15 K (cal/mol K): 29.21
Atomization energy at 0 K (kcal/mol): -1550.2823198061
Atomization energy at 298.15 K (kcal/mol): -1558.625051961
Atomization enthalpy at 298.15 K (kcal/mol): -1566.92134845
Atomization free energy at 298.15 K (kcal/mol): -1447.7059336121