Molecule SMILES: C1C2CC3C4C(OC13)C24
Rotational constants A, B, C (GHz): 2.78811, 2.30215, 1.985
Dipole moment mu (Debye): 1.4792
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 813.8957
Zero-point vibrational energy (Hartree): 0.164942
Internal energy at 0 K (Hartree): -385.891208
Internal energy at 298.15 K (Hartree): -385.885738
Enthalpy at 298.15 K (Hartree): -385.884794
Free energy at 298.15 K (Hartree): -385.920612
Heat capacity at 298.15 K (cal/mol K): 25.259
Atomization energy at 0 K (kcal/mol): -1913.7286300071
Atomization energy at 298.15 K (kcal/mol): -1927.1836779851
Atomization enthalpy at 298.15 K (kcal/mol): -1937.852586003
Atomization free energy at 298.15 K (kcal/mol): -1782.9250064661