Molecule SMILES: C1C2OCCC3CC12O3
Rotational constants A, B, C (GHz): 2.35398, 2.21592, 1.4607
Dipole moment mu (Debye): 1.3369
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 938.7668
Zero-point vibrational energy (Hartree): 0.16097
Internal energy at 0 K (Hartree): -422.95832
Internal energy at 298.15 K (Hartree): -422.951284
Enthalpy at 298.15 K (Hartree): -422.950339
Free energy at 298.15 K (Hartree): -422.989287
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1819.1661612521
Atomization energy at 298.15 K (kcal/mol): -1831.637902627
Atomization enthalpy at 298.15 K (kcal/mol): -1842.306183136
Atomization free energy at 298.15 K (kcal/mol): -1689.0873106061