Molecule SMILES: OCC1(O)COC11CC1
Rotational constants A, B, C (GHz): 2.72801, 1.27815, 1.19275
Dipole moment mu (Debye): 3.0587
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1139.2074
Zero-point vibrational energy (Hartree): 0.157324
Internal energy at 0 K (Hartree): -460.116875
Internal energy at 298.15 K (Hartree): -460.107774
Enthalpy at 298.15 K (Hartree): -460.10683
Free energy at 298.15 K (Hartree): -460.15057
Heat capacity at 298.15 K (cal/mol K): 34.545
Atomization energy at 0 K (kcal/mol): -1781.9849979841
Atomization energy at 298.15 K (kcal/mol): -1793.160305765
Atomization enthalpy at 298.15 K (kcal/mol): -1803.829213783
Atomization free energy at 298.15 K (kcal/mol): -1653.361968218