Molecule SMILES: CC1=CCOCCOC1
Rotational constants A, B, C (GHz): 2.29655, 1.5429, 1.08168
Dipole moment mu (Debye): 0.9432
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1184.6629
Zero-point vibrational energy (Hartree): 0.183399
Internal energy at 0 K (Hartree): -424.20921
Internal energy at 298.15 K (Hartree): -424.200475
Enthalpy at 298.15 K (Hartree): -424.199531
Free energy at 298.15 K (Hartree): -424.242249
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -1976.2592743481
Atomization energy at 298.15 K (kcal/mol): -1989.44198342
Atomization enthalpy at 298.15 K (kcal/mol): -2001.296883448
Atomization free energy at 298.15 K (kcal/mol): -1834.109660578