Molecule SMILES: OC1(CC1)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.20243, 1.75412, 1.15328
Dipole moment mu (Debye): 4.3544
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1069.3856
Zero-point vibrational energy (Hartree): 0.135326
Internal energy at 0 K (Hartree): -417.969953
Internal energy at 298.15 K (Hartree): -417.961348
Enthalpy at 298.15 K (Hartree): -417.960403
Free energy at 298.15 K (Hartree): -418.003225
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1665.933483524
Atomization energy at 298.15 K (kcal/mol): -1675.6429302811
Atomization enthalpy at 298.15 K (kcal/mol): -1685.12521878
Atomization free energy at 298.15 K (kcal/mol): -1550.311812729