Molecule SMILES: CC12C3C4C(CN13)C24O
Rotational constants A, B, C (GHz): 2.2865, 2.23725, 1.53502
Dipole moment mu (Debye): 1.3583
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 925.6558
Zero-point vibrational energy (Hartree): 0.147982
Internal energy at 0 K (Hartree): -401.889876
Internal energy at 298.15 K (Hartree): -401.882401
Enthalpy at 298.15 K (Hartree): -401.881457
Free energy at 298.15 K (Hartree): -401.921243
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1764.2886166751
Atomization energy at 298.15 K (kcal/mol): -1775.5963288551
Atomization enthalpy at 298.15 K (kcal/mol): -1785.672240868
Atomization free energy at 298.15 K (kcal/mol): -1641.0941672681