Molecule SMILES: OC12CN3C4CC(C14)C23
Rotational constants A, B, C (GHz): 3.39721, 1.88778, 1.58331
Dipole moment mu (Debye): 0.7624
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 879.2286
Zero-point vibrational energy (Hartree): 0.150452
Internal energy at 0 K (Hartree): -401.873178
Internal energy at 298.15 K (Hartree): -401.866945
Enthalpy at 298.15 K (Hartree): -401.866001
Free energy at 298.15 K (Hartree): -401.903258
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1753.810471393
Atomization energy at 298.15 K (kcal/mol): -1765.897549751
Atomization enthalpy at 298.15 K (kcal/mol): -1775.973461764
Atomization free energy at 298.15 K (kcal/mol): -1629.808417903