Molecule SMILES: OC1COC2CC2OC1
Rotational constants A, B, C (GHz): 2.71207, 1.59875, 1.26901
Dipole moment mu (Debye): 2.5987
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1040.276
Zero-point vibrational energy (Hartree): 0.160211
Internal energy at 0 K (Hartree): -460.131652
Internal energy at 298.15 K (Hartree): -460.123794
Enthalpy at 298.15 K (Hartree): -460.12285
Free energy at 298.15 K (Hartree): -460.163668
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1791.2576984771
Atomization energy at 298.15 K (kcal/mol): -1803.212999945
Atomization enthalpy at 298.15 K (kcal/mol): -1813.8819079631
Atomization free energy at 298.15 K (kcal/mol): -1661.5810811