Molecule SMILES: CCC1CCC2OCC12
Rotational constants A, B, C (GHz): 3.06818, 1.19231, 0.99045
Dipole moment mu (Debye): 1.8024
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1299.1986
Zero-point vibrational energy (Hartree): 0.207628
Internal energy at 0 K (Hartree): -388.296102
Internal energy at 298.15 K (Hartree): -388.287424
Enthalpy at 298.15 K (Hartree): -388.28648
Free energy at 298.15 K (Hartree): -388.329539
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -2167.1180192251
Atomization energy at 298.15 K (kcal/mol): -2182.1142293071
Atomization enthalpy at 298.15 K (kcal/mol): -2195.155121345
Atomization free energy at 298.15 K (kcal/mol): -2012.1032159371