Molecule SMILES: C1OC2C3COCC2C13
Rotational constants A, B, C (GHz): 3.67462, 1.52424, 1.40899
Dipole moment mu (Debye): 0.513
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 971.5134
Zero-point vibrational energy (Hartree): 0.163078
Internal energy at 0 K (Hartree): -423.00342
Internal energy at 298.15 K (Hartree): -422.996904
Enthalpy at 298.15 K (Hartree): -422.99596
Free energy at 298.15 K (Hartree): -423.034056
Heat capacity at 298.15 K (cal/mol K): 27.118
Atomization energy at 0 K (kcal/mol): -1847.4668171521
Atomization energy at 298.15 K (kcal/mol): -1860.264863207
Atomization enthalpy at 298.15 K (kcal/mol): -1870.933771225
Atomization free energy at 298.15 K (kcal/mol): -1717.180261027