Molecule SMILES: CCC12COC3C1CC23
Rotational constants A, B, C (GHz): 2.7093, 1.63042, 1.2389
Dipole moment mu (Debye): 1.6407
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1087.65
Zero-point vibrational energy (Hartree): 0.184131
Internal energy at 0 K (Hartree): -387.051223
Internal energy at 298.15 K (Hartree): -387.043481
Enthalpy at 298.15 K (Hartree): -387.042537
Free energy at 298.15 K (Hartree): -387.083419
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -2013.796862728
Atomization energy at 298.15 K (kcal/mol): -2027.603315746
Atomization enthalpy at 298.15 K (kcal/mol): -2039.458215774
Atomization free energy at 298.15 K (kcal/mol): -1871.374282543