Molecule SMILES: CCC12CCC1OCC2
Rotational constants A, B, C (GHz): 2.60031, 1.39791, 1.15804
Dipole moment mu (Debye): 1.447
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1196.0278
Zero-point vibrational energy (Hartree): 0.207199
Internal energy at 0 K (Hartree): -388.296317
Internal energy at 298.15 K (Hartree): -388.287607
Enthalpy at 298.15 K (Hartree): -388.286663
Free energy at 298.15 K (Hartree): -388.329567
Heat capacity at 298.15 K (cal/mol K): 34.204
Atomization energy at 0 K (kcal/mol): -2167.2529336601
Atomization energy at 298.15 K (kcal/mol): -2182.2290634541
Atomization enthalpy at 298.15 K (kcal/mol): -2195.269955492
Atomization free energy at 298.15 K (kcal/mol): -2012.1207861891