Molecule SMILES: CCC12OCCC1C2C
Rotational constants A, B, C (GHz): 2.30859, 1.43081, 1.17854
Dipole moment mu (Debye): 1.2908
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1218.6448
Zero-point vibrational energy (Hartree): 0.205893
Internal energy at 0 K (Hartree): -388.292233
Internal energy at 298.15 K (Hartree): -388.282796
Enthalpy at 298.15 K (Hartree): -388.281852
Free energy at 298.15 K (Hartree): -388.326264
Heat capacity at 298.15 K (cal/mol K): 35.875
Atomization energy at 0 K (kcal/mol): -2164.6901869041
Atomization energy at 298.15 K (kcal/mol): -2179.210117655
Atomization enthalpy at 298.15 K (kcal/mol): -2192.251009693
Atomization free energy at 298.15 K (kcal/mol): -2010.048123962