Molecule SMILES: OC12CC3C(C13)C2C#N
Rotational constants A, B, C (GHz): 2.64934, 1.64212, 1.35109
Dipole moment mu (Debye): 3.2373
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 974.4857
Zero-point vibrational energy (Hartree): 0.124682
Internal energy at 0 K (Hartree): -400.710488
Internal energy at 298.15 K (Hartree): -400.703039
Enthalpy at 298.15 K (Hartree): -400.702094
Free energy at 298.15 K (Hartree): -400.742262
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1652.0636520971
Atomization energy at 298.15 K (kcal/mol): -1661.610574023
Atomization enthalpy at 298.15 K (kcal/mol): -1670.499866517
Atomization free energy at 298.15 K (kcal/mol): -1542.4955606251