Molecule SMILES: O=C1C2CC(C2)C1C#N
Rotational constants A, B, C (GHz): 2.68099, 1.63479, 1.25251
Dipole moment mu (Debye): 5.4475
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1004.5606
Zero-point vibrational energy (Hartree): 0.12637
Internal energy at 0 K (Hartree): -400.768827
Internal energy at 298.15 K (Hartree): -400.761711
Enthalpy at 298.15 K (Hartree): -400.760767
Free energy at 298.15 K (Hartree): -400.800581
Heat capacity at 298.15 K (cal/mol K): 27.578
Atomization energy at 0 K (kcal/mol): -1688.6718996481
Atomization energy at 298.15 K (kcal/mol): -1698.427782071
Atomization enthalpy at 298.15 K (kcal/mol): -1707.317702074
Atomization free energy at 298.15 K (kcal/mol): -1579.0912579961