Molecule SMILES: CC12CN3C4C(C1)C4C23
Rotational constants A, B, C (GHz): 3.09519, 1.88783, 1.62604
Dipole moment mu (Debye): 1.5569
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 920.1798
Zero-point vibrational energy (Hartree): 0.173666
Internal energy at 0 K (Hartree): -365.961397
Internal energy at 298.15 K (Hartree): -365.954659
Enthalpy at 298.15 K (Hartree): -365.953714
Free energy at 298.15 K (Hartree): -365.991928
Heat capacity at 298.15 K (cal/mol K): 28.984
Atomization energy at 0 K (kcal/mol): -1945.501920713
Atomization energy at 298.15 K (kcal/mol): -1959.049840023
Atomization enthalpy at 298.15 K (kcal/mol): -1970.311116537
Atomization free energy at 298.15 K (kcal/mol): -1808.667935682