Molecule SMILES: OC12CN3CC(=CC1)C23
Rotational constants A, B, C (GHz): 2.96242, 1.94556, 1.46799
Dipole moment mu (Debye): 2.2922
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 914.4098
Zero-point vibrational energy (Hartree): 0.148974
Internal energy at 0 K (Hartree): -401.868552
Internal energy at 298.15 K (Hartree): -401.861569
Enthalpy at 298.15 K (Hartree): -401.860625
Free energy at 298.15 K (Hartree): -401.899295
Heat capacity at 298.15 K (cal/mol K): 29.266
Atomization energy at 0 K (kcal/mol): -1750.907614759
Atomization energy at 298.15 K (kcal/mol): -1762.524061367
Atomization enthalpy at 298.15 K (kcal/mol): -1772.59997338
Atomization free energy at 298.15 K (kcal/mol): -1627.321599736