Molecule SMILES: CCC1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.1497, 1.20967, 1.17414
Dipole moment mu (Debye): 1.4801
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1163.4928
Zero-point vibrational energy (Hartree): 0.184338
Internal energy at 0 K (Hartree): -387.053117
Internal energy at 298.15 K (Hartree): -387.045516
Enthalpy at 298.15 K (Hartree): -387.044571
Free energy at 298.15 K (Hartree): -387.085396
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -2014.985364774
Atomization energy at 298.15 K (kcal/mol): -2028.8802965611
Atomization enthalpy at 298.15 K (kcal/mol): -2040.73456908
Atomization free energy at 298.15 K (kcal/mol): -1872.614867836