Molecule SMILES: CCC1OC2CC3C2C13
Rotational constants A, B, C (GHz): 3.40633, 1.31165, 1.2462
Dipole moment mu (Debye): 1.5375
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1128.0063
Zero-point vibrational energy (Hartree): 0.184313
Internal energy at 0 K (Hartree): -387.068239
Internal energy at 298.15 K (Hartree): -387.06048
Enthalpy at 298.15 K (Hartree): -387.059535
Free energy at 298.15 K (Hartree): -387.100476
Heat capacity at 298.15 K (cal/mol K): 31.242
Atomization energy at 0 K (kcal/mol): -2024.4745558721
Atomization energy at 298.15 K (kcal/mol): -2038.270341237
Atomization enthalpy at 298.15 K (kcal/mol): -2050.124613756
Atomization free energy at 298.15 K (kcal/mol): -1882.077703556