Molecule SMILES: CCC1CCC2COC12
Rotational constants A, B, C (GHz): 3.00945, 1.23596, 1.01369
Dipole moment mu (Debye): 1.6314
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1283.7175
Zero-point vibrational energy (Hartree): 0.20766
Internal energy at 0 K (Hartree): -388.297487
Internal energy at 298.15 K (Hartree): -388.288817
Enthalpy at 298.15 K (Hartree): -388.287873
Free energy at 298.15 K (Hartree): -388.330917
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -2167.9871191901
Atomization energy at 298.15 K (kcal/mol): -2182.9883493441
Atomization enthalpy at 298.15 K (kcal/mol): -2196.029241382
Atomization free energy at 298.15 K (kcal/mol): -2012.9679233391