Molecule SMILES: CC12CC3C4C(C13)C24O
Rotational constants A, B, C (GHz): 2.28694, 2.21778, 1.59122
Dipole moment mu (Debye): 1.163
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 927.4756
Zero-point vibrational energy (Hartree): 0.159232
Internal energy at 0 K (Hartree): -385.817374
Internal energy at 298.15 K (Hartree): -385.809913
Enthalpy at 298.15 K (Hartree): -385.808969
Free energy at 298.15 K (Hartree): -385.848574
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1867.397130501
Atomization energy at 298.15 K (kcal/mol): -1879.6028080601
Atomization enthalpy at 298.15 K (kcal/mol): -1890.271716078
Atomization free energy at 298.15 K (kcal/mol): -1737.7205131241