Molecule SMILES: CC12CN3CC(=CC1)C23
Rotational constants A, B, C (GHz): 2.92124, 1.91147, 1.44743
Dipole moment mu (Debye): 1.0974
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 964.0617
Zero-point vibrational energy (Hartree): 0.172769
Internal energy at 0 K (Hartree): -365.943521
Internal energy at 298.15 K (Hartree): -365.936341
Enthalpy at 298.15 K (Hartree): -365.935397
Free energy at 298.15 K (Hartree): -365.974404
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1934.284569829
Atomization energy at 298.15 K (kcal/mol): -1947.5551301611
Atomization enthalpy at 298.15 K (kcal/mol): -1958.817034184
Atomization free energy at 298.15 K (kcal/mol): -1797.671467966