Molecule SMILES: CC12OC3C4C(CC13)C24
Rotational constants A, B, C (GHz): 2.84943, 1.97024, 1.78119
Dipole moment mu (Debye): 1.7551
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0982
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 883.3145
Zero-point vibrational energy (Hartree): 0.161892
Internal energy at 0 K (Hartree): -385.87532
Internal energy at 298.15 K (Hartree): -385.868803
Enthalpy at 298.15 K (Hartree): -385.867859
Free energy at 298.15 K (Hartree): -385.905732
Heat capacity at 298.15 K (cal/mol K): 28.07
Atomization energy at 0 K (kcal/mol): -1903.758767015
Atomization energy at 298.15 K (kcal/mol): -1916.55681307
Atomization enthalpy at 298.15 K (kcal/mol): -1927.225721088
Atomization free energy at 298.15 K (kcal/mol): -1773.587672546