Molecule SMILES: CC12CN3C4C(O1)C4C23
Rotational constants A, B, C (GHz): 3.18938, 1.97835, 1.69221
Dipole moment mu (Debye): 0.7791
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 868.0155
Zero-point vibrational energy (Hartree): 0.149322
Internal energy at 0 K (Hartree): -401.881995
Internal energy at 298.15 K (Hartree): -401.875474
Enthalpy at 298.15 K (Hartree): -401.874529
Free energy at 298.15 K (Hartree): -401.9124
Heat capacity at 298.15 K (cal/mol K): 27.682
Atomization energy at 0 K (kcal/mol): -1759.3432182461
Atomization energy at 298.15 K (kcal/mol): -1771.2495740121
Atomization enthalpy at 298.15 K (kcal/mol): -1781.324858516
Atomization free energy at 298.15 K (kcal/mol): -1635.545105181