Molecule SMILES: C1C2COCC3OC2C13
Rotational constants A, B, C (GHz): 2.43734, 2.16179, 1.74059
Dipole moment mu (Debye): 1.377
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 882.9395
Zero-point vibrational energy (Hartree): 0.162813
Internal energy at 0 K (Hartree): -422.987858
Internal energy at 298.15 K (Hartree): -422.981397
Enthalpy at 298.15 K (Hartree): -422.980452
Free energy at 298.15 K (Hartree): -423.018287
Heat capacity at 298.15 K (cal/mol K): 27.407
Atomization energy at 0 K (kcal/mol): -1837.7015220941
Atomization energy at 298.15 K (kcal/mol): -1850.5340811441
Atomization enthalpy at 298.15 K (kcal/mol): -1861.202361653
Atomization free energy at 298.15 K (kcal/mol): -1707.285071606