Molecule SMILES: CC1C2C(OC12C)C#N
Rotational constants A, B, C (GHz): 2.81163, 1.28384, 1.04613
Dipole moment mu (Debye): 4.407
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1192.6314
Zero-point vibrational energy (Hartree): 0.146158
Internal energy at 0 K (Hartree): -401.925836
Internal energy at 298.15 K (Hartree): -401.916938
Enthalpy at 298.15 K (Hartree): -401.915994
Free energy at 298.15 K (Hartree): -401.959308
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1786.8538403151
Atomization energy at 298.15 K (kcal/mol): -1797.2686071881
Atomization enthalpy at 298.15 K (kcal/mol): -1807.344519201
Atomization free energy at 298.15 K (kcal/mol): -1664.9802973531