Molecule SMILES: C(C1CO1)C1CC2OC12
Rotational constants A, B, C (GHz): 4.24517, 0.94684, 0.89976
Dipole moment mu (Debye): 2.1963
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1335.2138
Zero-point vibrational energy (Hartree): 0.158735
Internal energy at 0 K (Hartree): -422.958486
Internal energy at 298.15 K (Hartree): -422.950327
Enthalpy at 298.15 K (Hartree): -422.949383
Free energy at 298.15 K (Hartree): -422.992147
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1819.2703277461
Atomization energy at 298.15 K (kcal/mol): -1831.0373765141
Atomization enthalpy at 298.15 K (kcal/mol): -1841.706284532
Atomization free energy at 298.15 K (kcal/mol): -1690.881986346