Molecule SMILES: CC1C2C3C(C#N)C2C13
Rotational constants A, B, C (GHz): 4.99103, 1.04776, 1.00041
Dipole moment mu (Debye): 4.3407
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.3011
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1220.5466
Zero-point vibrational energy (Hartree): 0.148441
Internal energy at 0 K (Hartree): -364.75593
Internal energy at 298.15 K (Hartree): -364.748373
Enthalpy at 298.15 K (Hartree): -364.747429
Free energy at 298.15 K (Hartree): -364.787935
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1816.912148924
Atomization energy at 298.15 K (kcal/mol): -1828.1690328751
Atomization enthalpy at 298.15 K (kcal/mol): -1838.244944888
Atomization free energy at 298.15 K (kcal/mol): -1694.3740739311