Molecule SMILES: CCC12CCC(OC1)O2
Rotational constants A, B, C (GHz): 3.0015, 1.4431, 1.27659
Dipole moment mu (Debye): 1.7514
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1099.0341
Zero-point vibrational energy (Hartree): 0.184503
Internal energy at 0 K (Hartree): -424.247484
Internal energy at 298.15 K (Hartree): -424.239421
Enthalpy at 298.15 K (Hartree): -424.238477
Free energy at 298.15 K (Hartree): -424.280013
Heat capacity at 298.15 K (cal/mol K): 31.855
Atomization energy at 0 K (kcal/mol): -2000.2765538141
Atomization energy at 298.15 K (kcal/mol): -2013.8809489341
Atomization enthalpy at 298.15 K (kcal/mol): -2025.735848962
Atomization free energy at 298.15 K (kcal/mol): -1857.8069104541