Molecule SMILES: CC1CC(O1)(C#N)C#N
Rotational constants A, B, C (GHz): 2.34762, 1.41897, 1.02864
Dipole moment mu (Debye): 5.2743
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.3073
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1159.0914
Zero-point vibrational energy (Hartree): 0.111215
Internal energy at 0 K (Hartree): -416.805769
Internal energy at 298.15 K (Hartree): -416.797068
Enthalpy at 298.15 K (Hartree): -416.796124
Free energy at 298.15 K (Hartree): -416.839819
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -1563.2491657821
Atomization energy at 298.15 K (kcal/mol): -1571.1212661871
Atomization enthalpy at 298.15 K (kcal/mol): -1579.4181901851
Atomization free energy at 298.15 K (kcal/mol): -1461.486658761