Molecule SMILES: CCC12CC3C(C1)C23O
Rotational constants A, B, C (GHz): 2.75286, 1.36137, 1.22061
Dipole moment mu (Debye): 1.2792
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1149.7309
Zero-point vibrational energy (Hartree): 0.182359
Internal energy at 0 K (Hartree): -387.0407
Internal energy at 298.15 K (Hartree): -387.032083
Enthalpy at 298.15 K (Hartree): -387.031139
Free energy at 298.15 K (Hartree): -387.073688
Heat capacity at 298.15 K (cal/mol K): 34.032
Atomization energy at 0 K (kcal/mol): -2007.1935855211
Atomization energy at 298.15 K (kcal/mol): -2020.4509681641
Atomization enthalpy at 298.15 K (kcal/mol): -2032.305868192
Atomization free energy at 298.15 K (kcal/mol): -1865.2679924641